ChemSpider 2D Image | 1-Chloro-1,2,2-trimethylcyclopropane | C6H11Cl

1-Chloro-1,2,2-trimethylcyclopropane

  • Molecular FormulaC6H11Cl
  • Average mass118.604 Da
  • Monoisotopic mass118.054932 Da
  • ChemSpider ID484856

More details:

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

1-Chlor-1,2,2-trimethylcyclopropan [German] [ACD/IUPAC Name]
1-Chloro-1,2,2-trimethylcyclopropane [ACD/IUPAC Name]
1-Chloro-1,2,2-triméthylcyclopropane [French] [ACD/IUPAC Name]
Cyclopropane, 1-chloro-1,2,2-trimethyl- [ACD/Index Name]
21181-46-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 104.2±9.0 °C at 760 mmHg
Vapour Pressure: 36.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.9±3.0 kJ/mol
Flash Point: 3.6±4.5 °C
Index of Refraction: 1.451
Molar Refractivity: 32.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.97
ACD/KOC (pH 5.5): 808.32
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.97
ACD/KOC (pH 7.4): 808.32
Polar Surface Area: 0 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 25.4±5.0 dyne/cm
Molar Volume: 121.2±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  81.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  80.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  185.2
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  386.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.809E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -0.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2118
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5166
   Biowin6 (MITI Non-Linear Model):   0.3906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2058
 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):  1.04E+004 Pa (78.1 mm Hg)
  Log Koa (Koawin est  ): 3.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-010 
       Octanol/air (Koa) model:  6.53E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-008 
       Mackay model           :  2.3E-008 
       Octanol/air (Koa) model:  5.23E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4935 E-12 cm3/molecule-sec
      Half-Life =    21.672 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157
      Log Koc:  2.196 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.537E-014  L/mol-sec
  Kb Half-Life at pH 8: 4.841E+011  years  
  Kb Half-Life at pH 7: 4.841E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.770 (BCF = 58.84)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.0149 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.154  hours
    Half-Life from Model Lake :      103.9  hours   (4.33 days)

 Removal In Wastewater Treatment:
    Total removal:              85.77  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     4.44  percent
    Total to Air:               81.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30.9            520          1000       
   Water     33.5            900          1000       
   Soil      34.4            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 237 hr

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