ChemSpider 2D Image | 1,1-Dibromoheptane | C7H14Br2


  • Molecular FormulaC7H14Br2
  • Average mass257.994 Da
  • Monoisotopic mass255.946213 Da
  • ChemSpider ID39149

More details:

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

1,1-Dibromheptan [German] [ACD/IUPAC Name]
1,1-Dibromoheptane [ACD/IUPAC Name]
1,1-Dibromoheptane [French] [ACD/IUPAC Name]
Heptane, 1,1-dibromo- [ACD/Index Name]
59104-79-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 225.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 95.6±17.7 °C
Index of Refraction: 1.496
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1916.99
ACD/KOC (pH 5.5): 7785.69
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1916.99
ACD/KOC (pH 7.4): 7785.69
Polar Surface Area: 0 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 170.8±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.173  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.785
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.552E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -0.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6408
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9853  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8153  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3349
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1210
 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):  21.6 Pa (0.162 mm Hg)
  Log Koa (Koawin est  ): 5.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-007 
       Octanol/air (Koa) model:  2.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-006 
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  2.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2708 E-12 cm3/molecule-sec
      Half-Life =     1.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  783.4
      Log Koc:  2.894 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.791E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.227E+005  years  
  Kb Half-Life at pH 7: 1.227E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.682 (BCF = 481.2)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.00535 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.815  hours
    Half-Life from Model Lake :      154.5  hours   (6.437 days)

 Removal In Wastewater Treatment:
    Total removal:              78.90  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    38.03  percent
    Total to Air:               40.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.53            40.9         1000       
   Water     15              360          1000       
   Soil      76              720          1000       
   Sediment  4.5             3.24e+003    0          
     Persistence Time: 417 hr


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