ChemSpider 2D Image | (1E)-1-Buten-1-ylcyclohexane | C10H18

(1E)-1-Buten-1-ylcyclohexane

  • Molecular FormulaC10H18
  • Average mass138.250 Da
  • Monoisotopic mass138.140854 Da
  • ChemSpider ID9564325
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-1-Buten-1-ylcyclohexan [German] [ACD/IUPAC Name]
(1E)-1-Buten-1-ylcyclohexane [ACD/IUPAC Name]
(1E)-1-Butén-1-ylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, (1E)-1-buten-1-yl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 176.7±7.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.6±0.8 kJ/mol
Flash Point: 47.1±13.0 °C
Index of Refraction: 1.517
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1464.34
ACD/KOC (pH 5.5): 6420.43
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1464.34
ACD/KOC (pH 7.4): 6420.43
Polar Surface Area: 0 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 158.8±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.778
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  1.175  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7902
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9173  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4741
   Biowin6 (MITI Non-Linear Model):   0.5234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2429
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9171
     BioHC Half-Life (days)     :   8.2617

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  157 Pa (1.18 mm Hg)
  Log Koa (Koawin est  ): 3.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-008 
       Octanol/air (Koa) model:  1.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-007 
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  9.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5015 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  75.1015 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.901 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.709 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): 1.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 3.036 (BCF = 1086)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.366 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.202  hours
    Half-Life from Model Lake :      111.7  hours   (4.654 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.52  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    44.67  percent
    Total to Air:               54.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.62            1.36         1000       
   Water     27.6            360          1000       
   Soil      49              720          1000       
   Sediment  22.8            3.24e+003    0          
     Persistence Time: 220 hr




                    

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