ChemSpider 2D Image | (8E)-1,8-Pentadecadiene | C15H28

(8E)-1,8-Pentadecadiene

  • Molecular FormulaC15H28
  • Average mass208.383 Da
  • Monoisotopic mass208.219101 Da
  • ChemSpider ID4530164

  • Double-bond stereo - Double-bond stereo

More details:

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

(8E)-1,8-Pentadecadien [German] [ACD/IUPAC Name]
(8E)-1,8-Pentadecadiene [ACD/IUPAC Name]
(8E)-1,8-Pentadécadiène [French] [ACD/IUPAC Name]
1,8-Pentadecadiene, (8E)- [ACD/Index Name]
35507-72-3 [RN]
e-1,8-pentadecadien
PENTADECA-1,8-DIENE

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

NSC140889 [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: 270.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.8±0.8 kJ/mol
Flash Point: 110.4±13.8 °C
Index of Refraction: 1.451
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 100782.71
ACD/KOC (pH 5.5): 132740.22
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 100782.71
ACD/KOC (pH 7.4): 132740.22
Polar Surface Area: 0 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 264.8±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0209  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.006003
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E+000  atm-m3/mole
   Group Method:   3.15E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.546E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  2.018  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7568
   Biowin2 (Non-Linear Model)     :   0.8691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0370  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8162  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6177
   Biowin6 (MITI Non-Linear Model):   0.7244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3311
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0237
     BioHC Half-Life (days)     :  10.5609

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.81 Pa (0.0211 mm Hg)
  Log Koa (Koawin est  ): 5.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  5.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-005 
       Mackay model           :  8.53E-005 
       Octanol/air (Koa) model:  4.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.9408 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.5409 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.338 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.240 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): 6.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.679E+004
      Log Koc:  4.566 

 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 = 2.822 (BCF = 663.1)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.15 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.473  hours
    Half-Life from Model Lake :      137.1  hours   (5.713 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.30  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    69.23  percent
    Total to Air:               28.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0486          1.12         1000       
   Water     3.99            360          1000       
   Soil      27.7            720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement