ChemSpider 2D Image | 1-(Carbamoylamino)-1-oxo-2-propanyl (2E)-3-(5-bromo-2-furyl)acrylate | C11H11BrN2O5

1-(Carbamoylamino)-1-oxo-2-propanyl (2E)-3-(5-bromo-2-furyl)acrylate

  • Molecular FormulaC11H11BrN2O5
  • Average mass331.119 Da
  • Monoisotopic mass329.985138 Da
  • ChemSpider ID4770225

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(5-Bromo-2-furyl)acrylate de 1-(carbamoylamino)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
1-(Carbamoylamino)-1-oxo-2-propanyl (2E)-3-(5-bromo-2-furyl)acrylate [ACD/IUPAC Name]
1-(Carbamoylamino)-1-oxo-2-propanyl-(2E)-3-(5-brom-2-furyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(5-bromo-2-furanyl)-, 2-[(aminocarbonyl)amino]-1-methyl-2-oxoethyl ester, (2E)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.591
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.37
ACD/KOC (pH 5.5): 185.60
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.30
ACD/KOC (pH 7.4): 184.43
Polar Surface Area: 112 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 206.0±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-010  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  40.07
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.708E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -12.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6537
   Biowin2 (Non-Linear Model)     :   0.6700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4716  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2161
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4246
 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):  4.33E-006 Pa (3.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.5677 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  51.2277 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.643 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.506 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): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200.8
      Log Koc:  2.303 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.515E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.579  years  
  Kb Half-Life at pH 7:      25.792  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.376 (BCF = 23.77)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.693E+010  hours   (1.956E+009 days)
    Half-Life from Model Lake :  5.12E+011  hours   (2.133E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       7.05e-006       4.4          1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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