ChemSpider 2D Image | 1-Bromo-2-methylheptane | C8H17Br

1-Bromo-2-methylheptane

  • Molecular FormulaC8H17Br
  • Average mass193.125 Da
  • Monoisotopic mass192.051361 Da
  • ChemSpider ID15439068

More details:

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

1-Brom-2-methylheptan [German] [ACD/IUPAC Name]
1-Bromo-2-methylheptane [ACD/IUPAC Name]
1-Bromo-2-méthylheptane [French] [ACD/IUPAC Name]
72279-59-5 [RN]
Heptane, 1-bromo-2-methyl- [ACD/Index Name]
[72279-59-5] [RN]
MFCD00054413

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 190.8±8.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 40.9±3.0 kJ/mol
    Flash Point: 56.1±10.4 °C
    Index of Refraction: 1.450
    Molar Refractivity: 46.8±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1703.84
    ACD/KOC (pH 5.5): 7155.73
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1703.84
    ACD/KOC (pH 7.4): 7155.73
    Polar Surface Area: 0 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 27.8±3.0 dyne/cm
    Molar Volume: 174.1±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.288
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-002  atm-m3/mole
   Group Method:   7.73E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.820E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  0.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7179
   Biowin2 (Non-Linear Model)     :   0.0884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0997  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8735  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4316
   Biowin6 (MITI Non-Linear Model):   0.1796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6824
 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  ): 4.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-008 
       Octanol/air (Koa) model:  3.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-007 
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  2.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1418 E-12 cm3/molecule-sec
      Half-Life =     1.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.972 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    :  820.7
      Log Koc:  2.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.470E-011  L/mol-sec
  Kb Half-Life at pH 8: 2.593E+008  years  
  Kb Half-Life at pH 7: 2.593E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.796 (BCF = 625.1)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.0773 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.429  hours
    Half-Life from Model Lake :      132.1  hours   (5.505 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.67  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    35.99  percent
    Total to Air:               61.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.71            36           1000       
   Water     21.4            360          1000       
   Soil      62              720          1000       
   Sediment  8.93            3.24e+003    0          
     Persistence Time: 286 hr

    Click to predict properties on the Chemicalize site


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