ChemSpider 2D Image | 15,16-DiHODE | C18H32O4

15,16-DiHODE

  • Molecular FormulaC18H32O4
  • Average mass312.444 Da
  • Monoisotopic mass312.230072 Da
  • ChemSpider ID17220751
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z,12Z)-15,16-Dihydroxy-9,12-octadecadienoic acid [ACD/IUPAC Name]
(9Z,12Z)-15,16-Dihydroxy-9,12-octadecadiensäure [German] [ACD/IUPAC Name]
15,16-DiHODE
9,12-Octadecadienoic acid, 15,16-dihydroxy-, (9Z,12Z)- [ACD/Index Name]
Acide (9Z,12Z)-15,16-dihydroxy-9,12-octadécadiénoïque [French] [ACD/IUPAC Name]
(±)-15,16-dihydroxy-9Z,12Z-octadecadienoate
(±)-15,16-dihydroxy-9Z,12Z-octadecadienoic acid
(9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoate
(9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoic acid
140129-22-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 490.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 264.5±25.2 °C
Index of Refraction: 1.506
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 63.80
ACD/KOC (pH 5.5): 404.29
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 6.48
Polar Surface Area: 78 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 303.3±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-011  (Modified Grain method)
    Subcooled liquid VP: 1.61E-009 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):  1.88
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.243 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-011  atm-m3/mole
   Group Method:   1.86E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -8.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9889
   Biowin2 (Non-Linear Model)     :   0.8101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1932  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0414  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7040
   Biowin6 (MITI Non-Linear Model):   0.7063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8429
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 13.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  7.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.6198 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 161.8198 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.793 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.6
      Log Koc:  1.456 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.964E+007  hours   (8.182E+005 days)
    Half-Life from Model Lake : 2.142E+008  hours   (8.926E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.0505          0.659        1000       
   Water     19              360          1000       
   Soil      65.6            720          1000       
   Sediment  15.4            3.24e+003    0          
     Persistence Time: 569 hr




                    

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