ChemSpider 2D Image | 1,1-Dichloro-2,2,3,3-tetramethylcyclopropane | C7H12Cl2

1,1-Dichloro-2,2,3,3-tetramethylcyclopropane

  • Molecular FormulaC7H12Cl2
  • Average mass167.076 Da
  • Monoisotopic mass166.031601 Da
  • ChemSpider ID88134

More details:

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

1,1-Dichlor-2,2,3,3-tetramethylcyclopropan [German] [ACD/IUPAC Name]
1,1-Dichloro-2,2,3,3-tetramethylcyclopropane [ACD/IUPAC Name]
1,1-Dichloro-2,2,3,3-tétraméthylcyclopropane [French] [ACD/IUPAC Name]
Cyclopropane, 1,1-dichloro-2,2,3,3-tetramethyl- [ACD/Index Name]
3141-45-5 [RN]
3278-36-2 [RN]
59QC7G2QXS
Dctmcp

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

NSC 139886 [DBID]
NSC139886 [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: 156.0±13.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 34.4±13.4 °C
Index of Refraction: 1.473
Molar Refractivity: 42.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.87
ACD/KOC (pH 5.5): 2416.35
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.87
ACD/KOC (pH 7.4): 2416.35
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 28.8±5.0 dyne/cm
Molar Volume: 150.0±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  32.96
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.671E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -0.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1066
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8472  (months      )
   Biowin4 (Primary Survey Model) :   2.9451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4217
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5142
 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):  1.61E+003 Pa (12.1 mm Hg)
  Log Koa (Koawin est  ): 3.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-009 
       Octanol/air (Koa) model:  1.92E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-008 
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  1.54E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6691 E-12 cm3/molecule-sec
      Half-Life =    15.985 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.5
      Log Koc:  2.617 

 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 = 2.261 (BCF = 182.6)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.0221 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.353  hours
    Half-Life from Model Lake :      123.1  hours   (5.131 days)

 Removal In Wastewater Treatment:
    Total removal:              90.77  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    14.50  percent
    Total to Air:               76.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.8            384          1000       
   Water     21.7            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  4.49            1.3e+004     0          
     Persistence Time: 390 hr

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