ChemSpider 2D Image | (Chloromethyl)cyclobutane | C5H9Cl

(Chloromethyl)cyclobutane

  • Molecular FormulaC5H9Cl
  • Average mass104.578 Da
  • Monoisotopic mass104.039276 Da
  • ChemSpider ID11643241

More details:

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

(Chlormethyl)cyclobutan [German] [ACD/IUPAC Name]
(Chloromethyl)cyclobutane [ACD/IUPAC Name]
(Chlorométhyl)cyclobutane [French] [ACD/IUPAC Name]
78415-89-1 [RN]
Cyclobutane, (chloromethyl)- [ACD/Index Name]
71946-84-4 [RN]
cyclobutylchlorocarbene
MFCD00152046

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

    Density: 1.0±0.0 g/cm3
    Boiling Point: 117.2±0.0 °C at 760 mmHg
    Vapour Pressure: 21.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 34.1±0.0 kJ/mol
    Flash Point: 17.4±0.0 °C
    Index of Refraction: 1.454
    Molar Refractivity: 28.0±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): 50.19
    ACD/KOC (pH 5.5): 574.05
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.19
    ACD/KOC (pH 7.4): 574.05
    Polar Surface Area: 0 Å2
    Polarizability: 11.1±0.0 10-24cm3
    Surface Tension: 30.4±0.0 dyne/cm
    Molar Volume: 103.4±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  404.9
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  838.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-002  atm-m3/mole
   Group Method:   3.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.675E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -0.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5864
   Biowin2 (Non-Linear Model)     :   0.4184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7949  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5231
   Biowin6 (MITI Non-Linear Model):   0.4693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5268
 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):  2.08E+003 Pa (15.6 mm Hg)
  Log Koa (Koawin est  ): 3.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-009 
       Octanol/air (Koa) model:  3.97E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-008 
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  3.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9194 E-12 cm3/molecule-sec
      Half-Life =     5.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.2
      Log Koc:  2.182 

 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 = 1.506 (BCF = 32.07)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.0112 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.097  hours
    Half-Life from Model Lake :      97.72  hours   (4.072 days)

 Removal In Wastewater Treatment:
    Total removal:              81.71  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.45  percent
    Total to Air:               79.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       31.3            134          1000       
   Water     38.5            360          1000       
   Soil      29.7            720          1000       
   Sediment  0.507           3.24e+003    0          
     Persistence Time: 162 hr

    Click to predict properties on the Chemicalize site


    Advertisement