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ChemSpider 2D Image | sodwanone T | C30H48O4

sodwanone T

  • Molecular FormulaC30H48O4
  • Average mass472.700 Da
  • Monoisotopic mass472.355255 Da
  • ChemSpider ID17214352

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5aS,9aS)-6-{2-[(3R,5aS,9aS)-3-Hydroxy-2,2,5a,7-tetramethyl-2,3,4,5,5a,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-4,5,5a,8,9,9a-hexahydro-1-benzoxepin-3(2H)-on [German] [ACD/IUPAC Name]
(5aS,9aS)-6-{2-[(3R,5aS,9aS)-3-Hydroxy-2,2,5a,7-tetramethyl-2,3,4,5,5a,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-4,5,5a,8,9,9a-hexahydro-1-benzoxepin-3(2H)-one [ACD/IUPAC Name]
(5aS,9aS)-6-{2-[(3R,5aS,9aS)-3-Hydroxy-2,2,5a,7-tétraméthyl-2,3,4,5,5a,8,9,9a-octahydro-1-benzoxépin-6-yl]éthyl}-2,2,5a,7-tétraméthyl-4,5,5a,8,9,9a-hexahydro-1-benzoxépin-3(2H)-one [French] [ACD/IUPAC Name]
1-Benzoxepin-3(2H)-one, 4,5,5a,8,9,9a-hexahydro-2,2,5a,7-tetramethyl-6-[2-[(3R,5aS,9aS)-2,3,4,5,5a,8,9,9a-octahydro-3-hydroxy-2,2,5a,7-tetramethyl-1-benzoxepin-6-yl]ethyl]-, (5aS,9aS)- [ACD/Index Name]
sodwanone T
917964-33-1 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL491172/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 567.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.8±6.0 kJ/mol
Flash Point: 174.7±23.6 °C
Index of Refraction: 1.500
Molar Refractivity: 137.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 6.93
ACD/BCF (pH 5.5): 108178.41
ACD/KOC (pH 5.5): 139642.20
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 108178.41
ACD/KOC (pH 7.4): 139642.20
Polar Surface Area: 56 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 466.4±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-014  (Modified Grain method)
    Subcooled liquid VP: 1.53E-011 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):  0.001252
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.874E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7424
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4262  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6397  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1554
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7008
 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):  2.04E-009 Pa (1.53E-011 mm Hg)
  Log Koa (Koawin est  ): 16.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+003 
       Octanol/air (Koa) model:  1.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.3871 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.384 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118744 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 Min
   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    :  4767
      Log Koc:  3.678 

 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 = 4.066 (BCF = 1.165e+004)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.486E+007  hours   (3.536E+006 days)
    Half-Life from Model Lake : 9.258E+008  hours   (3.857E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00096         0.214        1000       
   Water     0.778           4.32e+003    1000       
   Soil      39.6            8.64e+003    1000       
   Sediment  59.6            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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