ChemSpider 2D Image | MFCD01863065 | C16H30

MFCD01863065

  • Molecular FormulaC16H30
  • Average mass222.409 Da
  • Monoisotopic mass222.234756 Da
  • ChemSpider ID4870457

  • Double-bond stereo - Double-bond stereo

More details:

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

(7E)-1,7-Hexadecadien [German] [ACD/IUPAC Name]
(7E)-1,7-Hexadecadiene [ACD/IUPAC Name]
(7E)-1,7-Hexadécadiène [French] [ACD/IUPAC Name]
1,7-Hexadecadiene [ACD/Index Name] [ACD/IUPAC Name]
1,7-Hexadecadiene, (7E)- [ACD/Index Name]
125110-62-5 [RN]
MFCD01863065
"(7E)-HEXADECA-1,7-DIENE"
hexadeca-1,7-diene

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

52206_FLUKA [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: 283.7±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 50.2±0.8 kJ/mol
    Flash Point: 119.8±13.8 °C
    Index of Refraction: 1.452
    Molar Refractivity: 76.0±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 8.07
    ACD/LogD (pH 5.5): 7.36
    ACD/BCF (pH 5.5): 231289.17
    ACD/KOC (pH 5.5): 240567.81
    ACD/LogD (pH 7.4): 7.36
    ACD/BCF (pH 7.4): 231289.17
    ACD/KOC (pH 7.4): 240567.81
    Polar Surface Area: 0 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 27.6±3.0 dyne/cm
    Molar Volume: 281.4±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) =  7.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00941  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001928
       log Kow used: 7.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E+000  atm-m3/mole
   Group Method:   4.45E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.85  (KowWin est)
  Log Kaw used:  2.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7501
   Biowin2 (Non-Linear Model)     :   0.8448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0060  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7959  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6254
   Biowin6 (MITI Non-Linear Model):   0.7293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3571
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0901
     BioHC Half-Life (days)     :  12.3056

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.25 Pa (0.00941 mm Hg)
  Log Koa (Koawin est  ): 5.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-006 
       Octanol/air (Koa) model:  1.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.64E-005 
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  1.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3539 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 104.9539 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.318 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.223 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.200000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.786E+004
      Log Koc:  4.832 

 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 = 2.149 (BCF = 140.9)
       log Kow used: 7.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.45 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.522  hours
    Half-Life from Model Lake :      141.7  hours   (5.902 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.23  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    75.27  percent
    Total to Air:               21.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0449          1.12         1000       
   Water     3.83            360          1000       
   Soil      27.7            720          1000       
   Sediment  68.4            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

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