ChemSpider 2D Image | Propyl 4-{[(2E)-3-(2-methoxyphenyl)-2-propenoyl]amino}benzoate | C20H21NO4

Propyl 4-{[(2E)-3-(2-methoxyphenyl)-2-propenoyl]amino}benzoate

  • Molecular FormulaC20H21NO4
  • Average mass339.385 Da
  • Monoisotopic mass339.147064 Da
  • ChemSpider ID1279142

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-{[(2E)-3-(2-Méthoxyphényl)-2-propenoyl]amino}benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2E)-3-(2-methoxyphenyl)-1-oxo-2-propen-1-yl]amino]-, propyl ester [ACD/Index Name]
Propyl 4-{[(2E)-3-(2-methoxyphenyl)-2-propenoyl]amino}benzoate [ACD/IUPAC Name]
Propyl 4-{[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]amino}benzoate
Propyl-4-{[(2E)-3-(2-methoxyphenyl)-2-propenoyl]amino}benzoat [German] [ACD/IUPAC Name]
(E)-propyl 4-(3-(2-methoxyphenyl)acrylamido)benzoate
propyl 4-[(2E)-3-(2-methoxyphenyl)prop-2-enoylamino]benzoate

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01782315 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 542.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.1±30.1 °C
Index of Refraction: 1.609
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 637.80
ACD/KOC (pH 5.5): 3541.58
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 637.80
ACD/KOC (pH 7.4): 3541.56
Polar Surface Area: 65 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 286.3±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-010  (Modified Grain method)
    Subcooled liquid VP: 2.51E-008 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):  1.312
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.475E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -11.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1022
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8696  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5458
   Biowin6 (MITI Non-Linear Model):   0.3315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3996
 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):  3.35E-006 Pa (2.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  1.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7308 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  60.3908 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.223 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.125 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3430
      Log Koc:  3.535 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.670 (BCF = 468.2)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+010  hours   (4.591E+008 days)
    Half-Life from Model Lake : 1.202E+011  hours   (5.008E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       3.46e-005       3.8          1000       
   Water     10.3            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  5.87            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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