ChemSpider 2D Image | (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID | C18H32O4

(TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID

  • Molecular FormulaC18H32O4
  • Average mass312.444 Da
  • Monoisotopic mass312.230072 Da
  • ChemSpider ID393698
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(9Z,11S)-11-Hydroxy-11-[(2R,3R)-3-pentyl-2-oxiranyl]-9-undecenoic acid [ACD/IUPAC Name]
(9Z,11S)-11-Hydroxy-11-[(2R,3R)-3-pentyl-2-oxiranyl]-9-undecensäure [German] [ACD/IUPAC Name]
(TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID
9-Undecenoic acid, 11-hydroxy-11-[(2R,3R)-3-pentyloxiranyl]-, (9Z,11S)- [ACD/Index Name]
Acide (9Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyl-2-oxiranyl]-9-undécénoïque [French] [ACD/IUPAC Name]
11O

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 437.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±6.0 kJ/mol
Flash Point: 147.1±15.3 °C
Index of Refraction: 1.497
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 439.70
ACD/KOC (pH 5.5): 1609.23
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 7.05
ACD/KOC (pH 7.4): 25.80
Polar Surface Area: 70 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 301.3±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.15E-008 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):  1.595
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.087 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides-acid
       Surfactants-anionic-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.114E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -10.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5913
   Biowin2 (Non-Linear Model)     :   0.2222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3229  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1713  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6569
   Biowin6 (MITI Non-Linear Model):   0.4948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5530
 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):  2.87E-006 Pa (2.15E-008 mm Hg)
  Log Koa (Koawin est  ): 15.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.7588 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.3588 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.589 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.453 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): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.21
      Log Koc:  1.750 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.155E-002  L/mol-sec
  Ka Half-Life at pH 7:      10.193  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.123E+008  hours   (2.135E+007 days)
    Half-Life from Model Lake : 5.589E+009  hours   (2.329E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.00219         1.27         1000       
   Water     12              208          1000       
   Soil      63.2            416          1000       
   Sediment  24.9            1.87e+003    0          
     Persistence Time: 596 hr




                    

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