ChemSpider 2D Image | 3-Dodecene | C12H24

3-Dodecene

  • Molecular FormulaC12H24
  • Average mass168.319 Da
  • Monoisotopic mass168.187805 Da
  • ChemSpider ID4515291

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-Dodecen [German] [ACD/IUPAC Name]
(3E)-3-Dodecene [ACD/IUPAC Name]
(3E)-3-Dodécène [French] [ACD/IUPAC Name]
(E)-3-Dodecene
3-Dodecene [ACD/Index Name] [ACD/IUPAC Name]
3-Dodecene, (3E)- [ACD/Index Name]
3-Dodecene, (E)-
7206-14-6 [RN]
MFCD00067495
trans-3-Dodecene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 661 [DBID]
PubChem Substance ID 57648092 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 212.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.0±0.8 kJ/mol
Flash Point: 73.7±9.1 °C
Index of Refraction: 1.437
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 22886.16
ACD/KOC (pH 5.5): 45937.57
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22886.16
ACD/KOC (pH 7.4): 45937.57
Polar Surface Area: 0 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 220.2±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.295  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1315
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E+000  atm-m3/mole
   Group Method:   3.54E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.969E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  1.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8843
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4239  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1430  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6199
   Biowin6 (MITI Non-Linear Model):   0.7682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1024
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8139
     BioHC Half-Life (days)     :   6.5153

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  36.4 Pa (0.273 mm Hg)
  Log Koa (Koawin est  ): 4.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-008 
       Octanol/air (Koa) model:  2.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.98E-006 
       Mackay model           :  6.59E-006 
       Octanol/air (Koa) model:  2.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0314 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.6314 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.915 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.720 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): 4.79E-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 = 2.435 (BCF = 272.3)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.32 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.324  hours
    Half-Life from Model Lake :      123.2  hours   (5.135 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.81  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    59.31  percent
    Total to Air:               40.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.264           1.36         1000       
   Water     11.6            208          1000       
   Soil      34.3            416          1000       
   Sediment  53.8            1.87e+003    0          
     Persistence Time: 377 hr

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