ChemSpider 2D Image | 1,7-Dimethyl-1,3,7-cyclodecatriene | C12H18

1,7-Dimethyl-1,3,7-cyclodecatriene

  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID20122402

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z,3Z,7Z)-1,7-Dimethyl-1,3,7-cyclodecatrien [German] [ACD/IUPAC Name]
(1Z,3Z,7Z)-1,7-Dimethyl-1,3,7-cyclodecatriene [ACD/IUPAC Name]
(1Z,3Z,7Z)-1,7-Diméthyl-1,3,7-cyclodécatriène [French] [ACD/IUPAC Name]
1,3,7-Cyclodecatriene, 1,7-dimethyl-, (1Z,3Z,7Z)- [ACD/Index Name]
1,7-Dimethyl-1,3,7-cyclodecatriene
(1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene
1,3,7-CYCLODECATRIENE,1,7-DIMETHYL-,(1E,3Z,- 7E)-
1,5-dimethylcyclodeca-1,5,7-triene
Pregeijerene

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

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

Density: 0.8±0.0 g/cm3
Boiling Point: 241.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 45.9±0.0 kJ/mol
Flash Point: 83.6±0.0 °C
Index of Refraction: 1.474
Molar Refractivity: 54.3±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8679.19
ACD/KOC (pH 5.5): 22948.46
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8679.19
ACD/KOC (pH 7.4): 22948.46
Polar Surface Area: 0 Å2
Polarizability: 21.5±0.0 10-24cm3
Surface Tension: 26.0±0.0 dyne/cm
Molar Volume: 193.3±0.0 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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.115  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3269
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-001  atm-m3/mole
   Group Method:   2.56E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.512E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  1.364  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.226
      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)    :   0.3339
   Biowin6 (MITI Non-Linear Model):   0.2573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0972
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6245
     BioHC Half-Life (days)     :   4.2124

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.5 Pa (0.109 mm Hg)
  Log Koa (Koawin est  ): 4.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  4.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-006 
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  3.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.7673 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.331 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   143.000000 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.540 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5022
      Log Koc:  3.701 

 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 = 3.604 (BCF = 4018)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.0256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.329  hours
    Half-Life from Model Lake :      121.3  hours   (5.055 days)

 Removal In Wastewater Treatment:
    Total removal:              94.88  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    71.71  percent
    Total to Air:               22.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0171          0.159        1000       
   Water     9.45            360          1000       
   Soil      55.1            720          1000       
   Sediment  35.4            3.24e+003    0          
     Persistence Time: 611 hr

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