ChemSpider 2D Image | (Chloromethyl)cyclopropane | C4H7Cl

(Chloromethyl)cyclopropane

  • Molecular FormulaC4H7Cl
  • Average mass90.551 Da
  • Monoisotopic mass90.023628 Da
  • ChemSpider ID72268

More details:

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

(Chlormethyl)cyclopropan [German] [ACD/IUPAC Name]
(Chloromethyl)cyclopropane [ACD/IUPAC Name]
(Chlorométhyl)cyclopropane [French] [ACD/IUPAC Name]
227-632-1 [EINECS]
5911-08-0 [RN]
Cyclopropane, (chloromethyl)- [ACD/Index Name]
cyclopropylmethyl chloride
Cyclopropylmethyl Chloride, Pract.
((Chloromethyl)cyclopropane
(Chloromethyl)cyclopfropane
More...

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

J7OKQCC0KW [DBID]
MFCD00001307 [DBID]
184667_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 87.6±9.0 °C at 760 mmHg
Vapour Pressure: 71.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.4±3.0 kJ/mol
Flash Point: -1.7±0.0 °C
Index of Refraction: 1.458
Molar Refractivity: 23.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.87
ACD/KOC (pH 5.5): 306.30
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.87
ACD/KOC (pH 7.4): 306.30
Polar Surface Area: 0 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 85.7±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  62.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -90.9 deg C
    BP  (exp database):  88 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1165
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1554.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-003  atm-m3/mole
   Group Method:   2.50E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.382E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -0.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5930
   Biowin2 (Non-Linear Model)     :   0.4676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8259  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5451
   Biowin6 (MITI Non-Linear Model):   0.5114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6468
 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):  8E+003 Pa (60 mm Hg)
  Log Koa (Koawin est  ): 2.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E-010 
       Octanol/air (Koa) model:  1.66E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-008 
       Mackay model           :  3E-008 
       Octanol/air (Koa) model:  1.33E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5142 E-12 cm3/molecule-sec
      Half-Life =    20.801 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-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 :  4.128E-015  L/mol-sec
  Kb Half-Life at pH 8: 5.320E+012  years  
  Kb Half-Life at pH 7: 5.320E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.128 (BCF = 13.42)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00846 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.037  hours
    Half-Life from Model Lake :       91.1  hours   (3.796 days)

 Removal In Wastewater Treatment:
    Total removal:              77.04  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.24  percent
    Total to Air:               75.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.4            499          1000       
   Water     40.1            360          1000       
   Soil      15.3            720          1000       
   Sediment  0.228           3.24e+003    0          
     Persistence Time: 157 hr

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