ChemSpider 2D Image | (Bromomethyl)cyclopropane | C4H7Br

(Bromomethyl)cyclopropane

  • Molecular FormulaC4H7Br
  • Average mass135.002 Da
  • Monoisotopic mass133.973099 Da
  • ChemSpider ID73538

More details:

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

(Brommethyl)cyclopropan [German] [ACD/IUPAC Name]
(Bromomethyl)cyclopropane [ACD/IUPAC Name]
(Bromométhyl)cyclopropane [French] [ACD/IUPAC Name]
230-331-8 [EINECS]
7051-34-5 [RN]
Cyclopropane, (bromomethyl)- [ACD/Index Name]
Cyclopropylmethyl bromide
(Bromethyl)cyclopropane
(bromomethyl)cyclopropane(rs20003430)
(bromomethyl)cyclopropane(溴甲基环丙烷) [Chinese]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00001306 [DBID]
17613_FLUKA [DBID]
242403_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD07396162 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 106.0±0.0 °C at 760 mmHg
Vapour Pressure: 33.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.1±3.0 kJ/mol
Flash Point: 41.7±0.0 °C
Index of Refraction: 1.512
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.76
ACD/KOC (pH 5.5): 336.06
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.76
ACD/KOC (pH 7.4): 336.06
Polar Surface Area: 0 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 87.5±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  106.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  33.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  691.5
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1212.1 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:   2.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.657E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -0.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6371
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9298  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5086
   Biowin6 (MITI Non-Linear Model):   0.2396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0206
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.25E+003 Pa (31.9 mm Hg)
  Log Koa (Koawin est  ): 2.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-010 
       Octanol/air (Koa) model:  1.98E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.55E-008 
       Mackay model           :  5.64E-008 
       Octanol/air (Koa) model:  1.58E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4052 E-12 cm3/molecule-sec
      Half-Life =    26.397 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.53
      Log Koc:  1.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.966E-011  L/mol-sec
  Kb Half-Life at pH 8: 3.681E+008  years  
  Kb Half-Life at pH 7: 3.681E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.197 (BCF = 15.73)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.00223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.491  hours
    Half-Life from Model Lake :      113.7  hours   (4.737 days)

 Removal In Wastewater Treatment:
    Total removal:              48.44  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:               46.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30.1            634          1000       
   Water     30.6            360          1000       
   Soil      39.2            720          1000       
   Sediment  0.2             3.24e+003    0          
     Persistence Time: 217 hr

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