ChemSpider 2D Image | sodwanone V | C30H50O5

sodwanone V

  • Molecular FormulaC30H50O5
  • Average mass490.715 Da
  • Monoisotopic mass490.365814 Da
  • ChemSpider ID17214354

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,2R,3S,6S,9R)-2-{2-[(3S,6S,7S,9aS)-3-Hydroxy-2,2,6,7-tetramethyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.01,6]dodecan-9-ol [German] [ACD/IUPAC Name]
(1R,2R,3S,6S,9R)-2-{2-[(3S,6S,7S,9aS)-3-Hydroxy-2,2,6,7-tetramethyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.01,6]dodecan-9-ol [ACD/IUPAC Name]
(1R,2R,3S,6S,9R)-2-{2-[(3S,6S,7S,9aS)-3-Hydroxy-2,2,6,7-tétraméthyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxépin-6-yl]éthyl}-2,3,8,8-tétraméthyl-7,12-dioxatricyclo[7.2.1.01,6]dodécan-9-ol [French] [ACD/IUPAC Name]
6H-3,5a-Epoxy-1-benzoxepin-3(2H)-ol, hexahydro-2,2,6,7-tetramethyl-6-[2-[(3S,6S,7S,9aS)-2,3,4,6,7,8,9,9a-octahydro-3-hydroxy-2,2,6,7-tetramethyl-1-benzoxepin-6-yl]ethyl]-, (3R,5aR,6R,7S,9aS)- [ACD/Index Name]
sodwanone V
(3R,5aR,6R,7S,9aS)-6-{2-[(3S,6S,7S,9aS)-3-hydroxy-2,2,6,7-tetramethyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-2,2,6,7-tetramethylhexahydro-6H-3,5a-epoxy-1-benzoxepin-3(2H)-ol
917964-35-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL522637/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 589.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.0±6.0 kJ/mol
Flash Point: 310.4±30.1 °C
Index of Refraction: 1.548
Molar Refractivity: 138.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41248.80
ACD/KOC (pH 5.5): 70031.67
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 41248.48
ACD/KOC (pH 7.4): 70031.13
Polar Surface Area: 68 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 436.6±5.0 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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-014  (Modified Grain method)
    Subcooled liquid VP: 6.33E-012 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):  0.00029
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.619E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (KowWin est)
  Log Kaw used:  -10.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4730
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9760  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3193  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1321
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1092
 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):  8.44E-010 Pa (6.33E-012 mm Hg)
  Log Koa (Koawin est  ): 18.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E+003 
       Octanol/air (Koa) model:  3.92E+005 
   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 = 205.1292 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  226
      Log Koc:  2.354 

 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 = 4.050 (BCF = 1.121e+004)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.384E+009  hours   (9.934E+007 days)
    Half-Life from Model Lake : 2.601E+010  hours   (1.084E+009 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       0.00384         0.936        1000       
   Water     0.765           4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.6            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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