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ChemSpider 2D Image | 1-Bromobicyclo[2.1.1]hexane | C6H9Br

1-Bromobicyclo[2.1.1]hexane

  • Molecular FormulaC6H9Br
  • Average mass161.040 Da
  • Monoisotopic mass159.988754 Da
  • ChemSpider ID127757

More details:

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

1-Brombicyclo[2.1.1]hexan [German] [ACD/IUPAC Name]
1-Bromobicyclo[2.1.1]hexane [ACD/IUPAC Name]
1-Bromobicyclo[2.1.1]hexane [French] [ACD/IUPAC Name]
Bicyclo[2.1.1]hexane, 1-bromo- [ACD/Index Name]
77379-00-1 [RN]
Bicyclo(2.1.1) hexane, 1-bromo-
Bicyclo[2.1.1] hexane, 1-bromo-

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

Density: 1.7±0.1 g/cm3
Boiling Point: 149.6±9.0 °C at 760 mmHg
Vapour Pressure: 5.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 43.7±8.4 °C
Index of Refraction: 1.608
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.83
ACD/KOC (pH 5.5): 503.86
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.83
ACD/KOC (pH 7.4): 503.86
Polar Surface Area: 0 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 96.6±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  235
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  287.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.050E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -0.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4408
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4888
   Biowin6 (MITI Non-Linear Model):   0.1879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4203
 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):  825 Pa (6.19 mm Hg)
  Log Koa (Koawin est  ): 3.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E-009 
       Octanol/air (Koa) model:  6.7E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-007 
       Mackay model           :  2.91E-007 
       Octanol/air (Koa) model:  5.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8751 E-12 cm3/molecule-sec
      Half-Life =     5.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.11E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  234.7
      Log Koc:  2.370 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.493E-011  L/mol-sec
  Kb Half-Life at pH 8: 4.889E+008  years  
  Kb Half-Life at pH 7: 4.889E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.518 (BCF = 32.93)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.0068 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.404  hours
    Half-Life from Model Lake :      121.7  hours   (5.072 days)

 Removal In Wastewater Treatment:
    Total removal:              73.35  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.73  percent
    Total to Air:               70.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.8            137          1000       
   Water     36.5            900          1000       
   Soil      38.1            1.8e+003     1000       
   Sediment  0.638           8.1e+003     0          
     Persistence Time: 221 hr

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