2-{[3-(4-Hydroxyphenyl)propanoyl]amino}benzoic acid C16H15NO4 structure

C16H15NO4 structure
Molecular Formula C16H15NO4
Average mass 285.295 Da
Density 1.4±0.1 g/cm3
Boiling Point 590.0±40.0 °C at 760 mmHg
Flash Point 310.6±27.3 °C
Molar Refractivity 78.5±0.3 cm3
Polarizability 31.1±0.5 10-24cm3
Surface Tension 65.8±3.0 dyne/cm
Molar Volume 210.7±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 590.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 310.6±27.3 °C
Index of Refraction: 1.667
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 20.10
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.29
Polar Surface Area: 87 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 210.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 518.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): 221.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.49E-012 (Modified Grain method)
 Subcooled liquid VP: 1.07E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 38.48
 log Kow used: 3.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1537.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.39E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.282E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.71 (KowWin est)
 Log Kaw used: -16.245 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 19.955
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1692
 Biowin2 (Non-Linear Model) : 0.9962
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5839 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6205 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4907
 Biowin6 (MITI Non-Linear Model): 0.3486
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2447
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.43E-007 Pa (1.07E-009 mm Hg)
 Log Koa (Koawin est ): 19.955
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 21 
 Octanol/air (Koa) model: 2.21E+007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 50.3649 E-12 cm3/molecule-sec
 Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.548 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 428.9
 Log Koc: 2.632 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 3.71 (estimated)

 Volatilization from Water:
 Henry LC: 1.39E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.115E+014 hours (2.964E+013 days)
 Half-Life from Model Lake : 7.761E+015 hours (3.234E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 18.76 percent
 Total biodegradation: 0.23 percent
 Total sludge adsorption: 18.53 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.23e-008 5.1 1000 
 Water 11.3 900 1000 
 Soil 87.3 1.8e+003 1000 
 Sediment 1.35 8.1e+003 0 
 Persistence Time: 1.86e+003 hr




 

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