ChemSpider 2D Image | 2,3-Dibromopropyl formate | C4H6Br2O2

2,3-Dibromopropyl formate

  • Molecular FormulaC4H6Br2O2
  • Average mass245.897 Da
  • Monoisotopic mass243.873444 Da
  • ChemSpider ID208637

More details:

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

1-Propanol, 2,3-dibromo-, formate [ACD/Index Name]
2,3-Dibromopropyl formate [ACD/IUPAC Name]
2,3-Dibrompropylformiat [German] [ACD/IUPAC Name]
Formiate de 2,3-dibromopropyle [French] [ACD/IUPAC Name]

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

NSC43371 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 242.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 100.2±24.6 °C
Index of Refraction: 1.519
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.23
ACD/KOC (pH 5.5): 196.50
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.23
ACD/KOC (pH 7.4): 196.50
Polar Surface Area: 26 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 125.0±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.216  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1523
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2988.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-006  atm-m3/mole
   Group Method:   1.38E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.589E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -3.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7123
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8539  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7927  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5660
   Biowin6 (MITI Non-Linear Model):   0.0773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6122
 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):  26.5 Pa (0.199 mm Hg)
  Log Koa (Koawin est  ): 5.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-007 
       Octanol/air (Koa) model:  2.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.08E-006 
       Mackay model           :  9.05E-006 
       Octanol/air (Koa) model:  2.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1151 E-12 cm3/molecule-sec
      Half-Life =     9.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   115.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.56E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.85
      Log Koc:  1.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.082E+000  L/mol-sec
  Kb Half-Life at pH 8:      23.823  hours  
  Kb Half-Life at pH 7:       9.926  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.395 (BCF = 2.481)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6655  hours   (277.3 days)
    Half-Life from Model Lake : 7.273E+004  hours   (3030 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.04            230          1000       
   Water     32.6            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0745          3.24e+003    0          
     Persistence Time: 541 hr

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