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Search term: MF = 'C_{19}H_{18}ClNO_{3}'
ChemSpider 2D Image | Propyl 4-{[(2E)-3-(4-chlorophenyl)-2-propenoyl]amino}benzoate | C19H18ClNO3

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

  • Molecular FormulaC19H18ClNO3
  • Average mass343.804 Da
  • Monoisotopic mass343.097534 Da
  • ChemSpider ID1289358

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{[(2E)-3-(4-Chlorophényl)-2-propenoyl]amino}benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2E)-3-(4-chlorophenyl)-1-oxo-2-propen-1-yl]amino]-, propyl ester [ACD/Index Name]
Propyl 4-{[(2E)-3-(4-chlorophenyl)-2-propenoyl]amino}benzoate [ACD/IUPAC Name]
Propyl 4-{[(2E)-3-(4-chlorophenyl)prop-2-enoyl]amino}benzoate
Propyl-4-{[(2E)-3-(4-chlorphenyl)-2-propenoyl]amino}benzoat [German] [ACD/IUPAC Name]
(E)-propyl 4-(3-(4-chlorophenyl)acrylamido)benzoate
304886-98-4 [RN]
benzoic acid, 4-[[3-(4-chlorophenyl)-1-oxo-2-propenyl]amino]-, propyl ester
propyl 4-[(2E)-3-(4-chlorophenyl)prop-2-enoylamino]benzoate

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

ZINC01807983 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.0±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2005.94
ACD/KOC (pH 5.5): 8042.58
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2005.92
ACD/KOC (pH 7.4): 8042.51
Polar Surface Area: 55 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 274.2±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-010  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  0.4073
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.943E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7858
   Biowin2 (Non-Linear Model)     :   0.9469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3432
   Biowin6 (MITI Non-Linear Model):   0.0839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9003
 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):  4.48E-006 Pa (3.36E-008 mm Hg)
  Log Koa (Koawin est  ): 15.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9736 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  40.6336 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.380 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.159 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): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7646
      Log Koc:  3.883 

 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 = 3.104 (BCF = 1272)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.826E+008  hours   (3.678E+007 days)
    Half-Life from Model Lake : 9.628E+009  hours   (4.012E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.000287        5.37         1000       
   Water     8.43            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  16.9            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

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