ChemSpider 2D Image | 11-[(2R,3S)-3-Pentyl-2-oxiranyl]undecanoic acid | C18H34O3

11-[(2R,3S)-3-Pentyl-2-oxiranyl]undecanoic acid

  • Molecular FormulaC18H34O3
  • Average mass298.461 Da
  • Monoisotopic mass298.250793 Da
  • ChemSpider ID10137668

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

11-[(2R,3S)-3-Pentyl-2-oxiranyl]undecanoic acid [ACD/IUPAC Name]
11-[(2R,3S)-3-Pentyl-2-oxiranyl]undecansäure [German] [ACD/IUPAC Name]
11-[(2r,3s)-3-Pentyloxiran-2-Yl]undecanoic Acid
2-Oxiraneundecanoic acid, 3-pentyl-, (2R,3S)- [ACD/Index Name]
Acide 11-[(2R,3S)-3-pentyl-2-oxiranyl]undécanoïque [French] [ACD/IUPAC Name]
(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid
EOD
T25

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

Density: 1.0±0.1 g/cm3
Boiling Point: 422.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.3±6.0 kJ/mol
Flash Point: 141.0±14.7 °C
Index of Refraction: 1.467
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 2190.56
ACD/KOC (pH 5.5): 5087.03
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 35.14
ACD/KOC (pH 7.4): 81.61
Polar Surface Area: 50 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 312.1±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-005 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):  0.1007
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19183 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 :   6.27E-008  atm-m3/mole
   Group Method:   2.50E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -5.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4392
   Biowin2 (Non-Linear Model)     :   0.1023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1939  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0620  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7239
   Biowin6 (MITI Non-Linear Model):   0.6704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8111
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 12.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3704 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (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 :  4.271E-001  L/mol-sec
  Ka Half-Life at pH 7:     187.803  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.613E+004  hours   (672.3 days)
    Half-Life from Model Lake : 1.762E+005  hours   (7340 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.254           12.6         1000       
   Water     4.92            360          1000       
   Soil      37.3            720          1000       
   Sediment  57.5            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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