ChemSpider 2D Image | 1-(Bromomethyl)-2-methylcyclopropane | C5H9Br

1-(Bromomethyl)-2-methylcyclopropane

  • Molecular FormulaC5H9Br
  • Average mass149.029 Da
  • Monoisotopic mass147.988754 Da
  • ChemSpider ID10640243

More details:

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

1-(Brommethyl)-2-methylcyclopropan [German] [ACD/IUPAC Name]
1-(Bromomethyl)-2-methylcyclopropane [ACD/IUPAC Name]
1-(Bromométhyl)-2-méthylcyclopropane [French] [ACD/IUPAC Name]
Cyclopropane, 1-(bromomethyl)-2-methyl- [ACD/Index Name]
31950-58-0 [RN]
CYCLOPROPANE, 1-(BROMOMETHYL)-2-METHYL-, CIS-
MFCD16860577
MFCD29058969
MFCD29058970

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

Density: 1.4±0.0 g/cm3
Boiling Point: 102.7±0.0 °C at 760 mmHg
Vapour Pressure: 38.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 32.8±0.0 kJ/mol
Flash Point: 25.2±0.0 °C
Index of Refraction: 1.488
Molar Refractivity: 31.0±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.01
ACD/KOC (pH 5.5): 572.53
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.01
ACD/KOC (pH 7.4): 572.53
Polar Surface Area: 0 Å2
Polarizability: 12.3±0.0 10-24cm3
Surface Tension: 32.2±0.0 dyne/cm
Molar Volume: 107.5±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  265.4
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  405.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-002  atm-m3/mole
   Group Method:   3.79E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -0.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6304
   Biowin2 (Non-Linear Model)     :   0.0279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8988  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4600
   Biowin6 (MITI Non-Linear Model):   0.1294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1005
 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):  2.09E+003 Pa (15.7 mm Hg)
  Log Koa (Koawin est  ): 3.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-009 
       Octanol/air (Koa) model:  3.93E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-008 
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  3.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6029 E-12 cm3/molecule-sec
      Half-Life =    17.741 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.5
      Log Koc:  2.135 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.282E-011  L/mol-sec
  Kb Half-Life at pH 8: 1.713E+009  years  
  Kb Half-Life at pH 7: 1.713E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.518 (BCF = 32.99)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.00379 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.434  hours
    Half-Life from Model Lake :        118  hours   (4.917 days)

 Removal In Wastewater Treatment:
    Total removal:              61.18  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     3.07  percent
    Total to Air:               58.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.5            426          1000       
   Water     27              360          1000       
   Soil      47.2            720          1000       
   Sediment  0.362           3.24e+003    0          
     Persistence Time: 238 hr

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