ChemSpider 2D Image | 1-Bromo-1-methylcyclopropane | C4H7Br

1-Bromo-1-methylcyclopropane

  • Molecular FormulaC4H7Br
  • Average mass135.002 Da
  • Monoisotopic mass133.973099 Da
  • ChemSpider ID10797577

More details:

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

1-Brom-1-methylcyclopropan [German] [ACD/IUPAC Name]
1-Bromo-1-methylcyclopropane [ACD/IUPAC Name]
1-Bromo-1-méthylcyclopropane [French] [ACD/IUPAC Name]
50915-27-0 [RN]
Cyclopropane, 1-bromo-1-methyl- [ACD/Index Name]
MFCD28539063

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

    Density: 1.6±0.0 g/cm3
    Boiling Point: 85.2±0.0 °C at 760 mmHg
    Vapour Pressure: 78.4±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 31.2±0.0 kJ/mol
    Flash Point: 10.6±0.0 °C
    Index of Refraction: 1.522
    Molar Refractivity: 26.2±0.0 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.49
    ACD/KOC (pH 5.5): 312.81
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.49
    ACD/KOC (pH 7.4): 312.81
    Polar Surface Area: 0 Å2
    Polarizability: 10.4±0.0 10-24cm3
    Surface Tension: 35.3±0.0 dyne/cm
    Molar Volume: 86.0±0.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  56.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  744.5
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1780.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.350E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -0.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4532
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5147
   Biowin6 (MITI Non-Linear Model):   0.2618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5413
 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):  7.23E+003 Pa (54.2 mm Hg)
  Log Koa (Koawin est  ): 2.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15E-010 
       Octanol/air (Koa) model:  1.85E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-008 
       Mackay model           :  3.32E-008 
       Octanol/air (Koa) model:  1.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1820 E-12 cm3/molecule-sec
      Half-Life =    58.784 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.41E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.68
      Log Koc:  1.797 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.258E-010  L/mol-sec
  Kb Half-Life at pH 8: 4.177E+007  years  
  Kb Half-Life at pH 7: 4.177E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.168 (BCF = 14.72)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.00876 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.263  hours
    Half-Life from Model Lake :      111.2  hours   (4.634 days)

 Removal In Wastewater Treatment:
    Total removal:              77.65  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.32  percent
    Total to Air:               76.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       42.8            1.41e+003    1000       
   Water     42.5            900          1000       
   Soil      14.4            1.8e+003     1000       
   Sediment  0.307           8.1e+003     0          
     Persistence Time: 189 hr

    Click to predict properties on the Chemicalize site


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