ChemSpider 2D Image | sipholenone A | C30H50O4

sipholenone A

  • Molecular FormulaC30H50O4
  • Average mass474.716 Da
  • Monoisotopic mass474.370911 Da
  • ChemSpider ID303468
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(5aR,6R,7S,9aR)-7-Hydroxy-6-{2-[(1R,3aR,5S,8aR)-1-hydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,5,8,8a-octahydro-5-azulenyl]ethyl}-2,2,5a,7-tetramethyloctahydro-1-benzoxepin-3(2H)-on [German] [ACD/IUPAC Name]
(5aR,6R,7S,9aR)-7-Hydroxy-6-{2-[(1R,3aR,5S,8aR)-1-hydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,5,8,8a-octahydro-5-azulenyl]ethyl}-2,2,5a,7-tetramethyloctahydro-1-benzoxepin-3(2H)-one [ACD/IUPAC Name]
(5aR,6R,7S,9aR)-7-Hydroxy-6-{2-[(1R,3aR,5S,8aR)-1-hydroxy-1,4,4,6-tétraméthyl-1,2,3,3a,4,5,8,8a-octahydro-5-azulényl]éthyl}-2,2,5a,7-tétraméthyloctahydro-1-benzoxépin-3(2H)-one [French] [ACD/IUPAC Name]
1-Benzoxepin-3(2H)-one, octahydro-7-hydroxy-2,2,5a,7-tetramethyl-6-[2-[(1R,3aR,5S,8aR)-1,2,3,3a,4,5,8,8a-octahydro-1-hydroxy-1,4,4,6-tetramethyl-5-azulenyl]ethyl]-, (5aR,6R,7S,9aR)- [ACD/Index Name]
sipholenone A
sipholenone-A
78518-74-8 [RN]
SIPHOLENONE

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

NCI60_003572 [DBID]
NSC378978 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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: 173.9±23.6 °C
Index of Refraction: 1.497
Molar Refractivity: 137.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30165.05
ACD/KOC (pH 5.5): 55977.50
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30165.05
ACD/KOC (pH 7.4): 55977.50
Polar Surface Area: 67 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 469.4±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) =  7.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-014  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  0.000756
       log Kow used: 7.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.19  (KowWin est)
  Log Kaw used:  -7.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7386
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0583  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3637  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0657
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7852
 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):  6.73E-010 Pa (5.05E-012 mm Hg)
  Log Koa (Koawin est  ): 15.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+003 
       Octanol/air (Koa) model:  273 
   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 = 150.1462 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 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    :  2119
      Log Koc:  3.326 

 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 = 4.554 (BCF = 3.577e+004)
       log Kow used: 7.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.741E+006  hours   (1.559E+005 days)
    Half-Life from Model Lake : 4.081E+007  hours   (1.7E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00207         0.465        1000       
   Water     0.811           4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.05e+004 hr




                    

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