ChemSpider 2D Image | 3-(1-Methyl-2-propenyl)-1,5-cyclooctadiene | C12H18

3-(1-Methyl-2-propenyl)-1,5-cyclooctadiene

  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID4518945

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z,5Z)-3-(3-Buten-2-yl)-1,5-cyclooctadien [German] [ACD/IUPAC Name]
(1Z,5Z)-3-(3-Buten-2-yl)-1,5-cyclooctadiene [ACD/IUPAC Name]
(1Z,5Z)-3-(3-Butén-2-yl)-1,5-cyclooctadiène [French] [ACD/IUPAC Name]
1,5-Cyclooctadiene, 3-(1-methyl-2-propen-1-yl)-, (1Z,5Z)- [ACD/Index Name]
1,5-Cyclooctadiene, 3-(1-methyl-2-propenyl)-
3-(1-Methyl-2-propenyl)-1,5-cyclooctadiene

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

Density: 0.8±0.1 g/cm3
Boiling Point: 221.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.9±0.8 kJ/mol
Flash Point: 73.8±15.2 °C
Index of Refraction: 1.477
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2330.60
ACD/KOC (pH 5.5): 8954.26
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2330.60
ACD/KOC (pH 7.4): 8954.26
Polar Surface Area: 0 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 192.2±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.322  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4664
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  1.237  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2941
   Biowin6 (MITI Non-Linear Model):   0.1885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2446
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9309
     BioHC Half-Life (days)     :   8.5295

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  39.7 Pa (0.298 mm Hg)
  Log Koa (Koawin est  ): 4.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-008 
       Octanol/air (Koa) model:  3.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-006 
       Mackay model           :  6.04E-006 
       Octanol/air (Koa) model:  2.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.0350 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.867 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.200001 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     40.054 Min
   Fraction sorbed to airborne particulates (phi): 4.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5371
      Log Koc:  3.730 

 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 = 3.465 (BCF = 2916)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.422 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.302  hours
    Half-Life from Model Lake :        121  hours   (5.042 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.51  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    55.75  percent
    Total to Air:               43.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0985          0.482        1000       
   Water     14              360          1000       
   Soil      48.5            720          1000       
   Sediment  37.4            3.24e+003    0          
     Persistence Time: 418 hr

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