ChemSpider 2D Image | 1,1-Dichlorocyclobutane | C4H6Cl2

1,1-Dichlorocyclobutane

  • Molecular FormulaC4H6Cl2
  • Average mass124.996 Da
  • Monoisotopic mass123.984657 Da
  • ChemSpider ID492001

More details:

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

1,1-Dichlorcyclobutan [German] [ACD/IUPAC Name]
1,1-Dichlorocyclobutane [ACD/IUPAC Name]
1,1-Dichlorocyclobutane [French] [ACD/IUPAC Name]
Cyclobutane, 1,1-dichloro- [ACD/Index Name]
1506-77-0 [RN]
29356-13-6 [RN]
Dichlorocyclobutane
MFCD22054664

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

Density: 1.3±0.1 g/cm3
Boiling Point: 136.3±13.0 °C at 760 mmHg
Vapour Pressure: 9.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.8±3.0 kJ/mol
Flash Point: 44.3±13.4 °C
Index of Refraction: 1.481
Molar Refractivity: 28.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.11
ACD/KOC (pH 5.5): 369.38
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.11
ACD/KOC (pH 7.4): 369.38
Polar Surface Area: 0 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 31.4±5.0 dyne/cm
Molar Volume: 99.1±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  94.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  48.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  584.5
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  534.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -0.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2813
   Biowin2 (Non-Linear Model)     :   0.0148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4692
   Biowin6 (MITI Non-Linear Model):   0.2222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1125
 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):  6.17E+003 Pa (46.3 mm Hg)
  Log Koa (Koawin est  ): 3.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E-010 
       Octanol/air (Koa) model:  2.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.76E-008 
       Mackay model           :  3.89E-008 
       Octanol/air (Koa) model:  1.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5565 E-12 cm3/molecule-sec
      Half-Life =    19.221 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.6
      Log Koc:  2.063 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.825E-015  L/mol-sec
  Kb Half-Life at pH 8: 7.774E+012  years  
  Kb Half-Life at pH 7: 7.774E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.298 (BCF = 19.87)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.00943 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.21  hours
    Half-Life from Model Lake :        107  hours   (4.456 days)

 Removal In Wastewater Treatment:
    Total removal:              78.92  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.61  percent
    Total to Air:               77.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.9            461          1000       
   Water     42.3            900          1000       
   Soil      18.4            1.8e+003     1000       
   Sediment  0.41            8.1e+003     0          
     Persistence Time: 189 hr

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