ChemSpider 2D Image | 3-Chlorocyclobutene | C4H5Cl

3-Chlorocyclobutene

  • Molecular FormulaC4H5Cl
  • Average mass88.535 Da
  • Monoisotopic mass88.007980 Da
  • ChemSpider ID9989941

More details:






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

3-Chlorcyclobuten [German] [ACD/IUPAC Name]
3-Chlorocyclobutene [ACD/IUPAC Name]
3-Chlorocyclobutène [French] [ACD/IUPAC Name]
Cyclobutene, 3-chloro- [ACD/Index Name]
93280-82-1 [RN]
MFCD20622102

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

Density: 1.1±0.1 g/cm3
Boiling Point: 91.2±9.0 °C at 760 mmHg
Vapour Pressure: 61.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: -12.1±4.5 °C
Index of Refraction: 1.488
Molar Refractivity: 23.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.97
ACD/KOC (pH 5.5): 307.31
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.97
ACD/KOC (pH 7.4): 307.31
Polar Surface Area: 0 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 27.7±5.0 dyne/cm
Molar Volume: 80.7±5.0 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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  84.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  72  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1798
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2092.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.665E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -0.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5940
   Biowin2 (Non-Linear Model)     :   0.4747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8303  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4944
   Biowin6 (MITI Non-Linear Model):   0.3763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5938
 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):  9.25E+003 Pa (69.4 mm Hg)
  Log Koa (Koawin est  ): 2.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E-010 
       Octanol/air (Koa) model:  3.69E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-008 
       Mackay model           :  2.59E-008 
       Octanol/air (Koa) model:  2.95E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7480 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.262 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.88E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.78
      Log Koc:  1.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.962 (BCF = 9.17)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.0235 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9836  hours   (59.02 min)
    Half-Life from Model Lake :      89.63  hours   (3.735 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.76  percent
    Total to Air:               89.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.74            1.05         1000       
   Water     88.6            360          1000       
   Soil      9.32            720          1000       
   Sediment  0.377           3.24e+003    0          
     Persistence Time: 69.9 hr




                    

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