ChemSpider 2D Image | 7-Bromobicyclo[4.1.0]heptane | C7H11Br

7-Bromobicyclo[4.1.0]heptane

  • Molecular FormulaC7H11Br
  • Average mass175.066 Da
  • Monoisotopic mass174.004410 Da
  • ChemSpider ID491355

More details:

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

7-Brombicyclo[4.1.0]heptan [German] [ACD/IUPAC Name]
7-Bromobicyclo[4.1.0]heptane [ACD/IUPAC Name]
7-Bromobicyclo[4.1.0]heptane [French] [ACD/IUPAC Name]
Bicyclo[4.1.0]heptane, 7-bromo- [ACD/Index Name]
[1121-39-7] [RN]
1121-39-7 [RN]
MFCD00623627 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 183.8±9.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 62.9±8.4 °C
Index of Refraction: 1.550
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.77
ACD/KOC (pH 5.5): 1063.36
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.77
ACD/KOC (pH 7.4): 1063.36
Polar Surface Area: 0 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 119.6±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  42.1
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-003  atm-m3/mole
   Group Method:   8.48E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -0.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6180
   Biowin2 (Non-Linear Model)     :   0.0194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8412  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4043
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8335
 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):  224 Pa (1.68 mm Hg)
  Log Koa (Koawin est  ): 4.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-008 
       Octanol/air (Koa) model:  3.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-007 
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  2.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7226 E-12 cm3/molecule-sec
      Half-Life =     1.869 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.78E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.3
      Log Koc:  2.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.680E-014  L/mol-sec
  Kb Half-Life at pH 8: 2.860E+011  years  
  Kb Half-Life at pH 7: 2.860E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.132 (BCF = 135.4)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.000848 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.264  hours
    Half-Life from Model Lake :      135.6  hours   (5.652 days)

 Removal In Wastewater Treatment:
    Total removal:              37.88  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    15.62  percent
    Total to Air:               22.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.64            44.9         1000       
   Water     16.7            360          1000       
   Soil      77.5            720          1000       
   Sediment  1.08            3.24e+003    0          
     Persistence Time: 413 hr

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