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ChemSpider 2D Image | trans-cyclooctene | C8H14

trans-cyclooctene

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID10265272
  • Double-bond stereo - Double-bond stereo


More details:






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

trans-cyclooctene
(1E)-Cycloocten [German] [ACD/IUPAC Name]
(1E)-Cyclooctene [ACD/IUPAC Name]
(1E)-Cyclooctène [French] [ACD/IUPAC Name]
Cyclooctene, (1E)- [ACD/Index Name]
Cyclooctene, (E)-
(E)-Cyclooctene
(S)-(E)-cyclooctene
931-89-5 [RN]
Cyclooctene [ACD/Index Name] [ACD/IUPAC Name] [Wiki]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 143.2±7.0 °C at 760 mmHg
Vapour Pressure: 6.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.5±0.8 kJ/mol
Flash Point: 25.0±0.0 °C
Index of Refraction: 1.452
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 325.25
ACD/KOC (pH 5.5): 2187.02
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 325.25
ACD/KOC (pH 7.4): 2187.02
Polar Surface Area: 0 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 135.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -12 deg C
    BP  (exp database):  138 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.54
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-001  atm-m3/mole
   Group Method:   1.02E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.306E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  0.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5150
   Biowin6 (MITI Non-Linear Model):   0.6943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0310
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0091
     BioHC Half-Life (days)     :  10.2118

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07E+003 Pa (8.03 mm Hg)
  Log Koa (Koawin est  ): 3.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-009 
       Octanol/air (Koa) model:  4.47E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-007 
       Mackay model           :  2.24E-007 
       Octanol/air (Koa) model:  3.57E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3498 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.9
      Log Koc:  2.750 

 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 = 2.336 (BCF = 216.7)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.076  hours
    Half-Life from Model Lake :      99.77  hours   (4.157 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.10  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    15.82  percent
    Total to Air:               82.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.924           1.02         1000       
   Water     50.7            360          1000       
   Soil      42.7            720          1000       
   Sediment  5.67            3.24e+003    0          
     Persistence Time: 121 hr




                    

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