ChemSpider 2D Image | 4-cyclopropyl-2-phenyl-2-butene | C13H16

4-cyclopropyl-2-phenyl-2-butene

  • Molecular FormulaC13H16
  • Average mass172.266 Da
  • Monoisotopic mass172.125198 Da
  • ChemSpider ID20143782

  • Double-bond stereo - Double-bond stereo

More details:

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

[(2Z)-4-Cyclopropyl-2-buten-2-yl]benzene [ACD/IUPAC Name]
[(2Z)-4-Cyclopropyl-2-butén-2-yl]benzène [French] [ACD/IUPAC Name]
[(2Z)-4-Cyclopropyl-2-buten-2-yl]benzol [German] [ACD/IUPAC Name]
4-cyclopropyl-2-phenyl-2-butene
Benzene, [(1Z)-3-cyclopropyl-1-methyl-1-propen-1-yl]- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 252.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.0±0.8 kJ/mol
Flash Point: 101.3±6.7 °C
Index of Refraction: 1.551
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1081.27
ACD/KOC (pH 5.5): 5167.62
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1081.27
ACD/KOC (pH 7.4): 5167.62
Polar Surface Area: 0 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 179.5±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0254  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.436
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -0.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7936
   Biowin2 (Non-Linear Model)     :   0.9138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8405  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3486
   Biowin6 (MITI Non-Linear Model):   0.2639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2494
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7834
     BioHC Half-Life (days)     :   6.0725

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.32 Pa (0.0249 mm Hg)
  Log Koa (Koawin est  ): 5.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-007 
       Octanol/air (Koa) model:  1.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.26E-005 
       Mackay model           :  7.23E-005 
       Octanol/air (Koa) model:  9.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.1467 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.424 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 5.25E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 3.259 (BCF = 1818)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.449  hours
    Half-Life from Model Lake :      125.9  hours   (5.244 days)

 Removal In Wastewater Treatment:
    Total removal:              89.23  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    68.41  percent
    Total to Air:               20.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0387          0.28         1000       
   Water     12.3            360          1000       
   Soil      68.7            720          1000       
   Sediment  18.9            3.24e+003    0          
     Persistence Time: 493 hr

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