ChemSpider 2D Image | Isopropylidenecyclopropane | C6H10

Isopropylidenecyclopropane

  • Molecular FormulaC6H10
  • Average mass82.144 Da
  • Monoisotopic mass82.078247 Da
  • ChemSpider ID121964

More details:






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

Cyclopropane, (1-methylethylidene)- [ACD/Index Name]
Isopropylidencyclopropan [German] [ACD/IUPAC Name]
Isopropylidenecyclopropane [ACD/IUPAC Name]
Isopropylidènecyclopropane [French] [ACD/IUPAC Name]
Propane, 2-cyclopropylidene-
(1-Methylethylidene)cyclopropane
2,2-dimethylmethylenecyclopropane
4741-86-0 [RN]
Cyclopropane, isopropylidene-
  • Gas Chromatography
    • Retention Index (Kovats):

      620 (estimated with error: 39) NIST Spectra mainlib_63728, replib_194208
    • Retention Index (Normal Alkane):

      627.4 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 4741860; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 71.6±7.0 °C at 760 mmHg
Vapour Pressure: 134.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.0±0.8 kJ/mol
Flash Point: -20.8±13.0 °C
Index of Refraction: 1.486
Molar Refractivity: 27.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.83
ACD/KOC (pH 5.5): 1011.96
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.83
ACD/KOC (pH 7.4): 1011.96
Polar Surface Area: 0 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 95.1±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  79.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  98.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  89.38
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-001  atm-m3/mole
   Group Method:   5.60E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  0.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.8632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5080
   Biowin6 (MITI Non-Linear Model):   0.6606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4369
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4735
     BioHC Half-Life (days)     :   2.9754

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.27E+004 Pa (95.4 mm Hg)
  Log Koa (Koawin est  ): 2.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-010 
       Octanol/air (Koa) model:  4.31E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.52E-009 
       Mackay model           :  1.89E-008 
       Octanol/air (Koa) model:  3.44E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3180 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.37E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.2
      Log Koc:  2.115 

 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 = 1.666 (BCF = 46.37)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.056 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.9344  hours   (56.06 min)
    Half-Life from Model Lake :      86.19  hours   (3.591 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.67  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.04  percent
    Total to Air:               92.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           0.209        1000       
   Water     76.9            360          1000       
   Soil      21.3            720          1000       
   Sediment  1.47            3.24e+003    0          
     Persistence Time: 80.1 hr




                    

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