ChemSpider 2D Image | 3,3-Dibromoheptane | C7H14Br2

3,3-Dibromoheptane

  • Molecular FormulaC7H14Br2
  • Average mass257.994 Da
  • Monoisotopic mass255.946213 Da
  • ChemSpider ID10523582

More details:






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

3,3-Dibromheptan [German] [ACD/IUPAC Name]
3,3-Dibromoheptane [ACD/IUPAC Name]
3,3-Dibromoheptane [French] [ACD/IUPAC Name]
Heptane, 3,3-dibromo- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 215.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 87.2±17.7 °C
Index of Refraction: 1.497
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1236.28
ACD/KOC (pH 5.5): 5687.69
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1236.28
ACD/KOC (pH 7.4): 5687.69
Polar Surface Area: 0 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 170.5±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.25  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.02
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7965 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]:  8.320E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -0.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4569
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7731  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4042
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8471
 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):  30.9 Pa (0.232 mm Hg)
  Log Koa (Koawin est  ): 5.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-008 
       Octanol/air (Koa) model:  1.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.5E-006 
       Mackay model           :  7.76E-006 
       Octanol/air (Koa) model:  1.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4171 E-12 cm3/molecule-sec
      Half-Life =     3.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  653
      Log Koc:  2.815 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.830E-007  L/mol-sec
  Kb Half-Life at pH 8: 7.761E+004  years  
  Kb Half-Life at pH 7: 7.761E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.196 (BCF = 1570)
       log Kow used: 5.06 (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:              87.32  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    67.45  percent
    Total to Air:               19.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.89            75.1         1000       
   Water     12.1            360          1000       
   Soil      67.2            720          1000       
   Sediment  15.7            3.24e+003    0          
     Persistence Time: 505 hr




                    

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