ChemSpider 2D Image | (1S,3R,5Z,7E)-24-[(2-Methyl-2-propanyl)sulfonyl]-9,10-secochola-5,7,10,16-tetraene-1,3-diol | C28H44O4S

(1S,3R,5Z,7E)-24-[(2-Methyl-2-propanyl)sulfonyl]-9,10-secochola-5,7,10,16-tetraene-1,3-diol

  • Molecular FormulaC28H44O4S
  • Average mass476.712 Da
  • Monoisotopic mass476.296021 Da
  • ChemSpider ID9013630

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3R,5Z,7E)-24-[(2-Methyl-2-propanyl)sulfonyl]-9,10-secochola-5,7,10,16-tetraen-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E)-24-[(2-Methyl-2-propanyl)sulfonyl]-9,10-secochola-5,7,10,16-tetraene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E)-24-[(2-Méthyl-2-propanyl)sulfonyl]-9,10-sécochola-5,7,10,16-tétraène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(3aS,7aS)-1-[(1R)-4-[(1,1-dimethylethyl)sulfonyl]-1-methylbutyl]-3,3a,5,6,7,7a-hexahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 658.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±6.0 kJ/mol
Flash Point: 351.9±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5002.74
ACD/KOC (pH 5.5): 15469.83
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5002.74
ACD/KOC (pH 7.4): 15469.83
Polar Surface Area: 83 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 422.2±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-016  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  0.0009701
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.408E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -7.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4702
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0414  (months      )
   Biowin4 (Primary Survey Model) :   3.1120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0377
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0219
 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):  3.4E-011 Pa (2.55E-013 mm Hg)
  Log Koa (Koawin est  ): 14.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+004 
       Octanol/air (Koa) model:  91.2 
   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 = 394.6542 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.514 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   230.977493 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.145 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    :  5.059E+004
      Log Koc:  4.704 

 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 = 4.748 (BCF = 5.591e+004)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.73E+006  hours   (7.208E+004 days)
    Half-Life from Model Lake : 1.887E+007  hours   (7.863E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.00105         0.101        1000       
   Water     1.56            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.57e+003 hr

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