ChemSpider 2D Image | (2S,3R)-2-[(2Z,5Z)-2,5,7-Octatrien-1-yl]-3-undecyloxirane | C21H36O

(2S,3R)-2-[(2Z,5Z)-2,5,7-Octatrien-1-yl]-3-undecyloxirane

  • Molecular FormulaC21H36O
  • Average mass304.510 Da
  • Monoisotopic mass304.276611 Da
  • ChemSpider ID9252735

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2S,3R)-2-[(2Z,5Z)-2,5,7-Octatrien-1-yl]-3-undecyloxiran [German] [ACD/IUPAC Name]
(2S,3R)-2-[(2Z,5Z)-2,5,7-Octatrien-1-yl]-3-undecyloxirane [ACD/IUPAC Name]
(2S,3R)-2-[(2Z,5Z)-2,5,7-Octatrién-1-yl]-3-undécyloxirane [French] [ACD/IUPAC Name]
Oxirane, 2-[(2Z,5Z)-2,5,7-octatrien-1-yl]-3-undecyl-, (2S,3R)- [ACD/Index Name]
(2S,3R)-2-[(2Z,5Z)-2,5,7-octatrienyl]-3-undecyloxirane
(3Z,6Z,9S,10R)-9,10-epoxy-1,3,6-henicosatriene

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

Density: 0.9±0.1 g/cm3
Boiling Point: 396.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 187.7±17.3 °C
Index of Refraction: 1.478
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.77
ACD/LogD (pH 5.5): 8.25
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 732171.88
ACD/LogD (pH 7.4): 8.25
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 732171.88
Polar Surface Area: 13 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 349.4±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) =  8.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  0.0005522
       log Kow used: 8.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00076383 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-002  atm-m3/mole
   Group Method:   1.86E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.57  (KowWin est)
  Log Kaw used:  -0.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3636
   Biowin2 (Non-Linear Model)     :   0.0521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8159  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.2212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0576
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 8.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.000182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.0143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.2325 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 185.8325 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.720 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.691 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.260000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.260000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.506 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.089 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.395E+005
      Log Koc:  5.144 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.368E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.606  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.156 (BCF = 14.33)
       log Kow used: 8.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.0123 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.864  hours
    Half-Life from Model Lake :      166.7  hours   (6.944 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0284          0.736        1000       
   Water     3.76            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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