ChemSpider 2D Image | Ethyl bromoacetate-13C2 | C213C2H7BrO2

Ethyl bromoacetate-13C2

  • Molecular FormulaC213C2H7BrO2
  • Average mass168.986 Da
  • Monoisotopic mass167.969650 Da
  • ChemSpider ID9074353

  • Non-standard isotope - Non-standard isotope

More details:

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

61898-49-5 [RN]
Acetic-1,2-13C2 acid, 2-bromo-, ethyl ester [ACD/Index Name]
Bromo(13C2)acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl bromo(13C2)acetate [ACD/IUPAC Name]
Ethyl bromoacetate-13C2
Ethyl-brom(13C2)acetat [German] [ACD/IUPAC Name]
MFCD00000192 [MDL number]
ethyl 13C2-bromoacetate
Ethyl 2-Bromoacetate
ETHYL BROMOACETATE (1,2-13C2, 99%)
More...

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

5328898 [DBID]
17040_FLUKA [DBID]
283800_ALDRICH [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.453
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 111.2±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) =  1.21
    Log Kow (Exper. database match) =  1.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  168.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7022
       log Kow used: 1.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-005  atm-m3/mole
   Group Method:   4.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.257E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (exp database)
  Log Kaw used:  -2.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.5680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9993  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7550
   Biowin6 (MITI Non-Linear Model):   0.6161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3394
 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):  204 Pa (1.53 mm Hg)
  Log Koa (Koawin est  ): 4.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-008 
       Octanol/air (Koa) model:  2.95E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-007 
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  2.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1824 E-12 cm3/molecule-sec
      Half-Life =     9.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   108.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.85
      Log Koc:  1.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.051E+001  L/mol-sec
  Kb Half-Life at pH 8:      18.327  hours  
  Kb Half-Life at pH 7:       7.636  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.162 (BCF = 1.453)
       log Kow used: 1.12 (expkow database)

 Volatilization from Water:
    Henry LC:  4.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.18  hours
    Half-Life from Model Lake :      295.8  hours   (12.32 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                2.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.7            217          1000       
   Water     40.5            360          1000       
   Soil      48.7            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 326 hr

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