Ethyl 2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]butanoate C23H26F3NO4 structure

C23H26F3NO4 structure
Molecular Formula C23H26F3NO4
Average mass 437.452 Da
Density 1.2±0.1 g/cm3
Boiling Point 536.5±50.0 °C at 760 mmHg
Flash Point 278.3±30.1 °C
Molar Refractivity 110.5±0.3 cm3
Polarizability 43.8±0.5 10-24cm3
Surface Tension 36.7±3.0 dyne/cm
Molar Volume 367.2±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 536.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.3±30.1 °C
Index of Refraction: 1.514
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5304.40
ACD/KOC (pH 5.5): 16131.95
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5304.39
ACD/KOC (pH 7.4): 16131.93
Polar Surface Area: 65 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 367.2±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) = 5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 517.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): 220.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.95E-011 (Modified Grain method)
 Subcooled liquid VP: 9.84E-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): 0.01528
 log Kow used: 5.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0061389 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.65E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.995E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.93 (KowWin est)
 Log Kaw used: -10.171 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.101
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5898
 Biowin2 (Non-Linear Model) : 0.6733
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6725 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.3852 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1239
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5316
 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): 1.31E-006 Pa (9.84E-009 mm Hg)
 Log Koa (Koawin est ): 16.101
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.29 
 Octanol/air (Koa) model: 3.1E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.988 
 Mackay model : 0.995 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.8828 E-12 cm3/molecule-sec
 Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.065 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.436E+005
 Log Koc: 5.157 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec
 Kb Half-Life at pH 8: 12.575 years 
 Kb Half-Life at pH 7: 125.745 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.870 (BCF = 7406)
 log Kow used: 5.93 (estimated)

 Volatilization from Water:
 Henry LC: 1.65E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.422E+008 hours (3.092E+007 days)
 Half-Life from Model Lake : 8.096E+009 hours (3.373E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 91.83 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 91.06 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 0.000231 6.13 1000 
 Water 1.28 4.32e+003 1000 
 Soil 61.7 8.64e+003 1000 
 Sediment 37 3.89e+004 0 
 Persistence Time: 1.27e+004 hr




 

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