ChemSpider 2D Image | (1E,8E)-(1,9-~2~H_2_)-1,8-Nonadiene | C9H14D2

(1E,8E)-(1,9-2H2)-1,8-Nonadiene

  • Molecular FormulaC9H14D2
  • Average mass126.236 Da
  • Monoisotopic mass126.137756 Da
  • ChemSpider ID10291154

  • Non-standard isotope - Non-standard isotope

More details:

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

(1E,8E)-(1,9-2H2)-1,8-Nonadien [German] [ACD/IUPAC Name]
(1E,8E)-(1,9-2H2)-1,8-Nonadiene [ACD/IUPAC Name]
(1E,8E)-(1,9-2H2)-1,8-Nonadiène [French] [ACD/IUPAC Name]
1,8-Nonadiene-1,9-d2, (1E,8E)- [ACD/Index Name]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 142.6±10.0 °C at 760 mmHg
Vapour Pressure: 6.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.4±0.8 kJ/mol
Flash Point: 26.1±0.0 °C
Index of Refraction: 1.430
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 568.09
ACD/KOC (pH 5.5): 3259.99
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 568.09
ACD/KOC (pH 7.4): 3259.99
Polar Surface Area: 0 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 167.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  142.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.127
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-001  atm-m3/mole
   Group Method:   4.77E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.828E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  1.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9246  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6268
   Biowin6 (MITI Non-Linear Model):   0.7787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5249
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7819
     BioHC Half-Life (days)     :   6.0525

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  877 Pa (6.58 mm Hg)
  Log Koa (Koawin est  ): 3.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-009 
       Octanol/air (Koa) model:  4.71E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-007 
       Mackay model           :  2.74E-007 
       Octanol/air (Koa) model:  3.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1368 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.170 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 1.99E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 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 = 2.756 (BCF = 570.4)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.139  hours
    Half-Life from Model Lake :      105.9  hours   (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    33.24  percent
    Total to Air:               66.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.52            3.15         1000       
   Water     45.9            360          1000       
   Soil      34.5            720          1000       
   Sediment  17.2            3.24e+003    0          
     Persistence Time: 133 hr

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