ChemSpider 2D Image | (9E)-9-Octadecenedioic acid | C18H32O4

(9E)-9-Octadecenedioic acid

  • Molecular FormulaC18H32O4
  • Average mass312.444 Da
  • Monoisotopic mass312.230072 Da
  • ChemSpider ID7822625

  • Double-bond stereo - Double-bond stereo

More details:

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

(9E)-9-Octadecendisäure [German] [ACD/IUPAC Name]
(9E)-9-Octadecenedioic acid [ACD/IUPAC Name]
9-Octadecenedioic acid, (9E)- [ACD/Index Name]
Acide (9E)-9-octadécènedioïque [French] [ACD/IUPAC Name]
(9E)-OCTADEC-9-ENEDIOIC ACID|(9E)-OCTADEC-9-ENEDIOIC ACID
(E)-octadec-9-enedioic acid
[4494-16-0] [RN]
20701-67-1 [RN]
4494-16-0 [RN]
8-Hexadecene-1,16-dicarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA01170056 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 426.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±6.0 kJ/mol
Flash Point: 225.8±18.3 °C
Index of Refraction: 1.486
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 184.74
ACD/KOC (pH 5.5): 513.56
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 308.5±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-009  (Modified Grain method)
    Subcooled liquid VP: 3.4E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.233
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-010  atm-m3/mole
   Group Method:   1.34E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -7.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7442
   Biowin2 (Non-Linear Model)     :   0.4646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2379  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1681  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8491
   Biowin6 (MITI Non-Linear Model):   0.8635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4264
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5914 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.1914 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.543 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): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.328E+004
      Log Koc:  4.522 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.723E+007  hours   (3.218E+006 days)
    Half-Life from Model Lake : 8.425E+008  hours   (3.511E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000613        1.3          1000       
   Water     6.54            360          1000       
   Soil      51.6            720          1000       
   Sediment  41.8            3.24e+003    0          
     Persistence Time: 1.27e+003 hr

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