ChemSpider 2D Image | MFCD00142883 | C3HD6Br

MFCD00142883

  • Molecular FormulaC3HD6Br
  • Average mass129.029 Da
  • Monoisotopic mass128.010773 Da
  • ChemSpider ID8734032

  • Non-standard isotope - Non-standard isotope

More details:

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

2-Brom(1,1,1,3,3,3-2H6)propan [German] [ACD/IUPAC Name]
2-Bromo(1,1,1,3,3,3-2H6)propane [ACD/IUPAC Name]
2-Bromo(1,1,1,3,3,3-2H6)propane [French] [ACD/IUPAC Name]
2-Bromopropane-1,1,1,3,3,3-d6
52809-76-4 [RN]
MFCD00142883
Propane-1,1,1,3,3,3-d6, 2-bromo- [ACD/Index Name]
2-bromo-1,1,1,3,3,3-hexadeuteriopropane
2-bromopropane-d6
Isopropyl Bromide
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 60.6±8.0 °C at 760 mmHg
    Vapour Pressure: 205.0±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 28.3±0.0 kJ/mol
    Flash Point: 19.4±0.0 °C
    Index of Refraction: 1.429
    Molar Refractivity: 23.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.12
    ACD/KOC (pH 5.5): 298.41
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.12
    ACD/KOC (pH 7.4): 298.41
    Polar Surface Area: 0 Å2
    Polarizability: 9.4±0.5 10-24cm3
    Surface Tension: 23.2±3.0 dyne/cm
    Molar Volume: 91.6±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) =  2.08
    Log Kow (Exper. database match) =  2.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  62.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -91.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  214  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -89 deg C
    BP  (exp database):  59.5 deg C
    VP  (exp database):  2.16E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1455
       log Kow used: 2.14 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3180 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3973.8 mg/L
    Wat Sol (Exper. database match) =  3180.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-002  atm-m3/mole
   Group Method:   1.12E-002  atm-m3/mole
   Exper Database: 1.10E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.380E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (exp database)
  Log Kaw used:  -0.347  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6428
   Biowin2 (Non-Linear Model)     :   0.0399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9563  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3931
   Biowin6 (MITI Non-Linear Model):   0.1622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8702
 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):  2.88E+004 Pa (216 mm Hg)
  Log Koa (Koawin est  ): 2.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-010 
       Octanol/air (Koa) model:  7.53E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-009 
       Mackay model           :  8.33E-009 
       Octanol/air (Koa) model:  6.03E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6683 E-12 cm3/molecule-sec
      Half-Life =    16.004 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.05E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.418E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.549E+005  years  
  Kb Half-Life at pH 7: 1.549E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.948 (BCF = 8.867)
       log Kow used: 2.14 (expkow database)

 Volatilization from Water:
    Henry LC:  0.011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.191  hours
    Half-Life from Model Lake :        106  hours   (4.416 days)

 Removal In Wastewater Treatment:
    Total removal:              81.24  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.90  percent
    Total to Air:               80.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       46.4            292          1000       
   Water     44.6            360          1000       
   Soil      8.9             720          1000       
   Sediment  0.185           3.24e+003    0          
     Persistence Time: 140 hr

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