Accurate prediction of the toxicity of benzoic acid compounds in mice via oral without using any computer codes was written by Keshavarz, Mohammad Hossein;Gharagheizi, Farhad;Shokrolahi, Arash;Zakinejad, Sajjad. And the article was included in Journal of Hazardous Materials in 2012.COA of Formula: C17H15NO5 The following contents are mentioned in the article:
Most of benzoic acid derivatives are toxic, which may cause serious public health and environmental problems. Two novel simple and reliable models are introduced for desk calculations of the toxicity of benzoic acid compounds in mice via oral LD50 with more reliance on their answers as one could attach to the more complex outputs. They require only elemental composition and mol. fragments without using any computer codes. The first model is based on only the number of carbon and hydrogen atoms, which can be improved by several mol. fragments in the second model. For 57 benzoic compounds, where the computed results of quant. structure-toxicity relationship (QSTR) were recently reported, the predicted results of two simple models of present method are more reliable than QSTR computations. The present simple method is also tested with further 324 benzoic acid compounds including complex mol. structures, which confirm good forecasting ability of the second model. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5COA of Formula: C17H15NO5).
4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.COA of Formula: C17H15NO5
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics