ChemSpider 2D Image | cis-1-butenyl-cyclopropane | C7H12

cis-1-butenyl-cyclopropane

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID4509130

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-Buten-1-ylcyclopropan [German] [ACD/IUPAC Name]
(1E)-1-Buten-1-ylcyclopropane [ACD/IUPAC Name]
(1E)-1-Butén-1-ylcyclopropane [French] [ACD/IUPAC Name]
694-46-2 [RN]
cis-1-butenyl-cyclopropane
Cyclopropane, (1E)-1-buten-1-yl- [ACD/Index Name]
trans-1-butenyl-cyclopropane

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

Density: 0.9±0.1 g/cm3
Boiling Point: 95.8±7.0 °C at 760 mmHg
Vapour Pressure: 51.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.2±0.8 kJ/mol
Flash Point: -4.4±13.0 °C
Index of Refraction: 1.561
Molar Refractivity: 34.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.30
ACD/KOC (pH 5.5): 867.03
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.30
ACD/KOC (pH 7.4): 867.03
Polar Surface Area: 0 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 105.6±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.39
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.810E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  0.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8102
   Biowin2 (Non-Linear Model)     :   0.9703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2850  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5401
   Biowin6 (MITI Non-Linear Model):   0.6454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1172
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6508
     BioHC Half-Life (days)     :   4.4747

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.99E+003 Pa (29.9 mm Hg)
  Log Koa (Koawin est  ): 2.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-010 
       Octanol/air (Koa) model:  9.23E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-008 
       Mackay model           :  6.02E-008 
       Octanol/air (Koa) model:  7.38E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6165 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.2165 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.228 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.968 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.37E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.901 (BCF = 79.66)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.156 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.004  hours
    Half-Life from Model Lake :      93.19  hours   (3.883 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.43  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     5.50  percent
    Total to Air:               92.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.43            1.43         1000       
   Water     76.4            208          1000       
   Soil      19.4            416          1000       
   Sediment  1.85            1.87e+003    0          
     Persistence Time: 63.9 hr

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