ChemSpider 2D Image | Allyl (2E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)acrylate | C19H15BrClNO3

Allyl (2E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)acrylate

  • Molecular FormulaC19H15BrClNO3
  • Average mass420.684 Da
  • Monoisotopic mass418.992371 Da
  • ChemSpider ID4665279

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[(2-Bromobenzoyl)amino]-3-(4-chlorophényl)acrylate d'allyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)-, 2-propen-1-yl ester, (2E)- [ACD/Index Name]
Allyl (2E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)acrylate [ACD/IUPAC Name]
Allyl-(2E)-2-[(2-brombenzoyl)amino]-3-(4-chlorphenyl)acrylat [German] [ACD/IUPAC Name]
PROP-2-EN-1-YL (2E)-2-[(2-BROMOPHENYL)FORMAMIDO]-3-(4-CHLOROPHENYL)PROP-2-ENOATE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 597.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 314.9±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1834.13
ACD/KOC (pH 5.5): 7543.20
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1828.45
ACD/KOC (pH 7.4): 7519.86
Polar Surface Area: 55 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 291.2±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-011  (Modified Grain method)
    Subcooled liquid VP: 7.06E-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):  0.08839
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.319E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -9.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6388
   Biowin2 (Non-Linear Model)     :   0.5280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0129  (months      )
   Biowin4 (Primary Survey Model) :   3.3563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2438
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9938
 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):  9.41E-007 Pa (7.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19 
       Octanol/air (Koa) model:  201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9519 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.379 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.37E+004
      Log Koc:  4.375 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.607E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.917  years  
  Kb Half-Life at pH 7:      39.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.277 (BCF = 1893)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.717E+008  hours   (1.132E+007 days)
    Half-Life from Model Lake : 2.964E+009  hours   (1.235E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.00284         3.03         1000       
   Water     5.57            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.5            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

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