ChemSpider 2D Image | 2-Isopropylidene-1,1-dimethylcyclopropane | C8H14

2-Isopropylidene-1,1-dimethylcyclopropane

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID120637

More details:

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

2-Isopropyliden-1,1-dimethylcyclopropan [German] [ACD/IUPAC Name]
2-Isopropylidene-1,1-dimethylcyclopropane [ACD/IUPAC Name]
2-Isopropylidène-1,1-diméthylcyclopropane [French] [ACD/IUPAC Name]
Cyclopropane, 1,1-dimethyl-2-(1-methylethylidene)- [ACD/Index Name]
1121-35-3 [RN]
1121-36-4 [RN]
2,2-Dimethyl-3-isopropylidencyclopropane
Cyclopropane, 1,1-dimethyl-2-(1-methylethenyl)- [ACD/Index Name]
CYCLOPROPANE,1,1-DIMETHYL-2-(1-METHYLETHENYL)-

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

Density: 0.8±0.1 g/cm3
Boiling Point: 105.8±7.0 °C at 760 mmHg
Vapour Pressure: 33.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.1±0.8 kJ/mol
Flash Point: 4.6±13.0 °C
Index of Refraction: 1.461
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 468.93
ACD/KOC (pH 5.5): 2841.73
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 468.93
ACD/KOC (pH 7.4): 2841.73
Polar Surface Area: 0 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 133.5±3.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.51
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.306E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  1.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5112
   Biowin2 (Non-Linear Model)     :   0.4306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4733
   Biowin6 (MITI Non-Linear Model):   0.5144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0636
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8655
     BioHC Half-Life (days)     :   7.3371

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.88E+003 Pa (29.1 mm Hg)
  Log Koa (Koawin est  ): 2.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-010 
       Octanol/air (Koa) model:  1.81E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-008 
       Mackay model           :  6.19E-008 
       Octanol/air (Koa) model:  1.45E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6295 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 4.49E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  319.9
      Log Koc:  2.505 

 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 = 2.337 (BCF = 217.2)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.289 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.073  hours
    Half-Life from Model Lake :      99.73  hours   (4.155 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.22  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    15.65  percent
    Total to Air:               83.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.471           0.459        1000       
   Water     65.6            900          1000       
   Soil      20.4            1.8e+003     1000       
   Sediment  13.5            8.1e+003     0          
     Persistence Time: 119 hr

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