ChemSpider 2D Image | phomoxin | C15H22O6

phomoxin

  • Molecular FormulaC15H22O6
  • Average mass298.332 Da
  • Monoisotopic mass298.141632 Da
  • ChemSpider ID556951

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aR,4S,5S,7aS)-7-[(1E)-1-Hepten-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-on [German] [ACD/IUPAC Name]
(3aR,4S,5S,7aS)-7-[(1E)-1-Hepten-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one [ACD/IUPAC Name]
(3aR,4S,5S,7aS)-7-[(1E)-1-Heptén-1-yl]-4,5-dihydroxy-6-(hydroxyméthyl)-3a,4,5,7a-tétrahydro-1,3-benzodioxol-2-one [French] [ACD/IUPAC Name]
(3aR,4S,5S,7aS)-7-[(1E)-Hept-1-en-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
1,3-Benzodioxol-2-one, 7-[(1E)-1-hepten-1-yl]-3a,4,5,7a-tetrahydro-4,5-dihydroxy-6-(hydroxymethyl)-, (3aR,4S,5S,7aS)- [ACD/Index Name]
1,3-benzodioxol-2-one, 7-[(1E)-1-heptenyl]-3a,4,5,7a-tetrahydro-4,5-dihydroxy-6-(hydroxymethyl)-, (3aR,4S,5S,7aS)-
phomoxin
rel-(3aR,4S,5S,7aS)-7-[(1E)-hept-1-en-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
7-Hept-1-enyl-4,5-dihydroxy-6-hydroxymethyl-3a,4,5,7a-tetrahydro-benzo[1,3]dioxol-2-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.3±6.0 kJ/mol
Flash Point: 201.9±23.6 °C
Index of Refraction: 1.606
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.84
ACD/KOC (pH 5.5): 405.05
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.84
ACD/KOC (pH 7.4): 405.05
Polar Surface Area: 96 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 223.0±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-015  (Modified Grain method)
    Subcooled liquid VP: 3.29E-013 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):  4694
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2995e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1901
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3181  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0747  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6176
   Biowin6 (MITI Non-Linear Model):   0.2029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9778
 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):  4.39E-011 Pa (3.29E-013 mm Hg)
  Log Koa (Koawin est  ): 8.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E+004 
       Octanol/air (Koa) model:  0.000122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0097 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.0533 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.279 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.650 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.61
      Log Koc:  1.753 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.524E+006  hours   (2.718E+005 days)
    Half-Life from Model Lake : 7.117E+007  hours   (2.966E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00536         0.0267       1000       
   Water     42.3            208          1000       
   Soil      57.7            416          1000       
   Sediment  0.0752          1.87e+003    0          
     Persistence Time: 239 hr

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