ChemSpider 2D Image | (1S,2S)-1-Methyl-2-vinylcyclopropane | C6H10

(1S,2S)-1-Methyl-2-vinylcyclopropane

  • Molecular FormulaC6H10
  • Average mass82.144 Da
  • Monoisotopic mass82.078247 Da
  • ChemSpider ID4933055

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2S)-1-Methyl-2-vinylcyclopropan [German] [ACD/IUPAC Name]
(1S,2S)-1-Methyl-2-vinylcyclopropane [ACD/IUPAC Name]
(1S,2S)-1-Méthyl-2-vinylcyclopropane [French] [ACD/IUPAC Name]
Cyclopropane, 1-ethenyl-2-methyl-, (1S,2S)- [ACD/Index Name]
1-methyl-cis-2-(1-ethenyl)-cyclopropane
2628-57-1 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 55.4±7.0 °C at 760 mmHg
Vapour Pressure: 249.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.6±0.8 kJ/mol
Flash Point: -28.8±13.0 °C
Index of Refraction: 1.536
Molar Refractivity: 29.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.10
ACD/KOC (pH 5.5): 497.50
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.10
ACD/KOC (pH 7.4): 497.50
Polar Surface Area: 0 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 94.1±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  66.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  163  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  127.5
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  0.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.279
      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)    :   0.5313
   Biowin6 (MITI Non-Linear Model):   0.5589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4948
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5162
     BioHC Half-Life (days)     :   3.2822

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.13E+004 Pa (160 mm Hg)
  Log Koa (Koawin est  ): 2.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-010 
       Octanol/air (Koa) model:  4.67E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-009 
       Mackay model           :  1.13E-008 
       Octanol/air (Koa) model:  3.73E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6129 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.823 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 8.16E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.5
      Log Koc:  2.135 

 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 = 1.527 (BCF = 33.65)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.0998 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9302  hours   (55.81 min)
    Half-Life from Model Lake :      86.15  hours   (3.589 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.50  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:               95.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.46            6.79         1000       
   Water     80.3            360          1000       
   Soil      9.17            720          1000       
   Sediment  1.1             3.24e+003    0          
     Persistence Time: 76.6 hr

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