ChemSpider 2D Image | (2E)-3-(5-Bromo-2-furyl)-N-(2-chlorophenyl)acrylamide | C13H9BrClNO2

(2E)-3-(5-Bromo-2-furyl)-N-(2-chlorophenyl)acrylamide

  • Molecular FormulaC13H9BrClNO2
  • Average mass326.573 Da
  • Monoisotopic mass324.950500 Da
  • ChemSpider ID1732979

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(5-Brom-2-furyl)-N-(2-chlorphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(5-Bromo-2-furyl)-N-(2-chlorophenyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(5-Bromo-2-furyl)-N-(2-chlorophényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(5-bromo-2-furanyl)-N-(2-chlorophenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(5-BROMOFURAN-2-YL)-N-(2-CHLOROPHENYL)PROP-2-ENAMIDE

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

ZINC03187858 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 470.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.4±28.7 °C
Index of Refraction: 1.678
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 769.63
ACD/KOC (pH 5.5): 4051.38
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 769.60
ACD/KOC (pH 7.4): 4051.22
Polar Surface Area: 42 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 202.3±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-006 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):  10.19
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -8.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5095
   Biowin2 (Non-Linear Model)     :   0.0672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0807  (months      )
   Biowin4 (Primary Survey Model) :   3.2631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1018
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8537
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.1642 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  58.8242 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.285 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.182 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4300
      Log Koc:  3.633 

 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 = 1.937 (BCF = 86.45)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.466E+007  hours   (1.028E+006 days)
    Half-Life from Model Lake : 2.691E+008  hours   (1.121E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.000398        3.89         1000       
   Water     9.37            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.659           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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