ChemSpider 2D Image | (9E)-11-{3-[(2E)-2-Penten-1-yl]-2-oxiranyl}-9-undecenoic acid | C18H30O3

(9E)-11-{3-[(2E)-2-Penten-1-yl]-2-oxiranyl}-9-undecenoic acid

  • Molecular FormulaC18H30O3
  • Average mass294.429 Da
  • Monoisotopic mass294.219482 Da
  • ChemSpider ID4942199
  • Double-bond stereo - Double-bond stereo


More details:






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

(9E)-11-{3-[(2E)-2-Penten-1-yl]-2-oxiranyl}-9-undecenoic acid [ACD/IUPAC Name]
(9E)-11-{3-[(2E)-2-Penten-1-yl]-2-oxiranyl}-9-undecensäure [German] [ACD/IUPAC Name]
9-Undecenoic acid, 11-[3-[(2E)-2-penten-1-yl]oxiranyl]-, (9E)- [ACD/Index Name]
Acide (9E)-11-{3-[(2E)-2-pentén-1-yl]-2-oxiranyl}-9-undécénoïque [French] [ACD/IUPAC Name]
11-[3-(PENT-2-EN-1-YL)OXIRAN-2-YL]UNDEC-9-ENOIC ACID
88159-18-6 [RN]
α-12(13)-EpODE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 395.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 70.8±6.0 kJ/mol
Flash Point: 130.6±13.9 °C
Index of Refraction: 1.491
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 732.82
ACD/KOC (pH 5.5): 2320.38
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 11.75
ACD/KOC (pH 7.4): 37.21
Polar Surface Area: 50 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 299.4±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-007  (Modified Grain method)
    Subcooled liquid VP: 7.21E-006 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):  0.2477
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-008  atm-m3/mole
   Group Method:   1.73E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.117E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -5.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4411
   Biowin2 (Non-Linear Model)     :   0.1077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2028  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0678  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5630
   Biowin6 (MITI Non-Linear Model):   0.3149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4130
 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):  0.000961 Pa (7.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00312 
       Octanol/air (Koa) model:  0.124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5107 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 141.7107 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.015 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.906 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): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1124
      Log Koc:  3.051 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.120E-002  L/mol-sec
  Ka Half-Life at pH 7:      10.362  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.072E+004  hours   (863.2 days)
    Half-Life from Model Lake : 2.261E+005  hours   (9422 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.0328          0.695        1000       
   Water     7.54            360          1000       
   Soil      37.6            720          1000       
   Sediment  54.8            3.24e+003    0          
     Persistence Time: 961 hr




                    

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