ChemSpider 2D Image | Methyl (2E)-4-bromo-3-methoxy-2-butenoate  | C6H9BrO3

Methyl (2E)-4-bromo-3-methoxy-2-butenoate

  • Molecular FormulaC6H9BrO3
  • Average mass209.038 Da
  • Monoisotopic mass207.973495 Da
  • ChemSpider ID4524326
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-Bromo-3-méthoxy-2-buténoate de méthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-bromo-3-methoxy-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-4-bromo-3-methoxy-2-butenoate [ACD/IUPAC Name]
Methyl-(2E)-4-brom-3-methoxy-2-butenoat [German] [ACD/IUPAC Name]
2-BUTENOIC ACID, 4-BROMO-3-METHOXY-, METHYL ESTER
35471-22-8 [RN]
cis-2-Butenoic acid, 4-bromo-3-methoxy-, methyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 229.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 92.5±27.3 °C
Index of Refraction: 1.481
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.84
ACD/KOC (pH 5.5): 178.80
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.84
ACD/KOC (pH 7.4): 178.80
Polar Surface Area: 36 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 144.0±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.154  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8570
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87539 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.943E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -4.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4287
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8977  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8007  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5886
   Biowin6 (MITI Non-Linear Model):   0.2263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9031
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  19.1 Pa (0.143 mm Hg)
  Log Koa (Koawin est  ): 4.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-007 
       Octanol/air (Koa) model:  2.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-006 
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  1.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3587 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.093 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.787500 E-17 cm3/molecule-sec
      Half-Life =     1.455 Days (at 7E11 mol/cm3)
      Half-Life =     34.926 Hrs
   Fraction sorbed to airborne particulates (phi): 9.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.604E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.326  years  
  Kb Half-Life at pH 7:      33.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      547.6  hours   (22.82 days)
    Half-Life from Model Lake :       6095  hours   (254 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.896           6.63         1000       
   Water     45.5            360          1000       
   Soil      53.6            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 348 hr




                    

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