ChemSpider 2D Image | 1,3,5-Dodecatriene | C12H20

1,3,5-Dodecatriene

  • Molecular FormulaC12H20
  • Average mass164.287 Da
  • Monoisotopic mass164.156494 Da
  • ChemSpider ID4518926

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E,5E)-1,3,5-Dodecatrien [German] [ACD/IUPAC Name]
(3E,5E)-1,3,5-Dodecatriene [ACD/IUPAC Name]
(3E,5E)-1,3,5-Dodécatriène [French] [ACD/IUPAC Name]
1,3,5-Dodecatriene [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-Dodecatriene, (3E,5E)- [ACD/Index Name]
111468-64-5 [RN]
DODECA-1,3,5-TRIENE
dodecatriene

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

Density: 0.8±0.1 g/cm3
Boiling Point: 227.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.5±0.8 kJ/mol
Flash Point: 79.2±13.0 °C
Index of Refraction: 1.462
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7396.83
ACD/KOC (pH 5.5): 20466.98
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7396.83
ACD/KOC (pH 7.4): 20466.98
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 208.9±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.237  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2741
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-001  atm-m3/mole
   Group Method:   2.03E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.869E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  1.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7778
   Biowin2 (Non-Linear Model)     :   0.9255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1344  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8798  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5142
   Biowin6 (MITI Non-Linear Model):   0.5372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0541
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6784
     BioHC Half-Life (days)     :   4.7689

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  29.5 Pa (0.221 mm Hg)
  Log Koa (Koawin est  ): 4.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-007 
       Octanol/air (Koa) model:  4.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-006 
       Mackay model           :  8.14E-006 
       Octanol/air (Koa) model:  3.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.7591 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 5.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5864
      Log Koc:  3.768 

 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 = 3.665 (BCF = 4619)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.312  hours
    Half-Life from Model Lake :      121.8  hours   (5.074 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.80  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    60.75  percent
    Total to Air:               37.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.15            1.28         1000       
   Water     9.56            360          1000       
   Soil      48.9            720          1000       
   Sediment  41.4            3.24e+003    0          
     Persistence Time: 597 hr

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