ChemSpider 2D Image | (2E)-3-Bromo-2-methylacryloyl chloride | C4H4BrClO

(2E)-3-Bromo-2-methylacryloyl chloride

  • Molecular FormulaC4H4BrClO
  • Average mass183.431 Da
  • Monoisotopic mass181.913391 Da
  • ChemSpider ID9140403
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Brom-2-methylacryloylchlorid [German] [ACD/IUPAC Name]
(2E)-3-Bromo-2-methylacryloyl chloride [ACD/IUPAC Name]
2-Propenoyl chloride, 3-bromo-2-methyl-, (2E)- [ACD/Index Name]
Chlorure de (2E)-3-bromo-2-méthylacryloyle [French] [ACD/IUPAC Name]
2-PROPENOYL CHLORIDE, 3-BROMO-2-METHYL-, (E)-
92925-47-8 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 177.6±23.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 61.2±22.6 °C
Index of Refraction: 1.515
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.56
ACD/KOC (pH 5.5): 292.35
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.56
ACD/KOC (pH 7.4): 292.35
Polar Surface Area: 17 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 109.7±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7758
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7340.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.107E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -2.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6140
   Biowin2 (Non-Linear Model)     :   0.0173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8228  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2698
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0421
 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):  161 Pa (1.21 mm Hg)
  Log Koa (Koawin est  ): 3.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-008 
       Octanol/air (Koa) model:  5.21E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-007 
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  4.17E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0439 E-12 cm3/molecule-sec
      Half-Life =     1.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.956 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.03
      Log Koc:  1.115 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.00011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.591  hours
    Half-Life from Model Lake :      207.3  hours   (8.637 days)

 Removal In Wastewater Treatment:
    Total removal:               7.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                5.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.43            26.9         1000       
   Water     45.6            360          1000       
   Soil      47.8            720          1000       
   Sediment  0.0911          3.24e+003    0          
     Persistence Time: 244 hr




                    

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