ChemSpider 2D Image | 2,3-DIBROMOPENTANE | C5H10Br2

2,3-DIBROMOPENTANE

  • Molecular FormulaC5H10Br2
  • Average mass229.941 Da
  • Monoisotopic mass227.914917 Da
  • ChemSpider ID86063

More details:

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

2,3-Dibromopentane [French] [ACD/IUPAC Name]
2,3-DIBROMOPENTANE [ACD/IUPAC Name]
2,3-Dibrompentan [German] [ACD/IUPAC Name]
226-427-4 [EINECS]
5398-25-4 [RN]
erythro-2,3-Dibromopentane
Pentane, 2,3-dibromo- [ACD/Index Name]
Pentane, 2,3-dibromo-, (R*,R*)-
Threo-2,3-dibromopentane
"2,3-DIBROMO-PENTANE"|"2,3-DIBROMOPENTANE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC4601 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 177.0±8.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 54.4±17.7 °C
Index of Refraction: 1.499
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.62
ACD/KOC (pH 5.5): 1010.60
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.62
ACD/KOC (pH 7.4): 1010.60
Polar Surface Area: 0 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 138.2±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -56 deg C
    BP  (exp database):  178 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  43.04
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-003  atm-m3/mole
   Group Method:   4.15E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -0.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5457
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1705
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0894
 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):  176 Pa (1.32 mm Hg)
  Log Koa (Koawin est  ): 4.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-008 
       Octanol/air (Koa) model:  4.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-007 
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  3.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2167 E-12 cm3/molecule-sec
      Half-Life =     8.791 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   105.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.779E-005  L/mol-sec
  Kb Half-Life at pH 8:     323.991  years  
  Kb Half-Life at pH 7:    3239.906  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.869 (BCF = 74.03)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000415 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.687  hours
    Half-Life from Model Lake :      167.4  hours   (6.974 days)

 Removal In Wastewater Treatment:
    Total removal:              23.48  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.97  percent
    Total to Air:               14.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.81            211          1000       
   Water     12.2            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.608           8.1e+003     0          
     Persistence Time: 852 hr

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