ChemSpider 2D Image | (3beta,5beta,14xi)-3-(Acetylsulfanyl)-14-hydroxycard-20(22)-enolide | C25H36O4S

(3β,5β,14ξ)-3-(Acetylsulfanyl)-14-hydroxycard-20(22)-enolide

  • Molecular FormulaC25H36O4S
  • Average mass432.616 Da
  • Monoisotopic mass432.233429 Da
  • ChemSpider ID4956646

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3β,5β,14ξ)-3-(Acetylsulfanyl)-14-hydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,14ξ)-3-(Acetylsulfanyl)-14-hydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,14ξ)-3-(Acétylsulfanyl)-14-hydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-(acetylthio)-14-hydroxy-, (3β,5β,14ξ)- [ACD/Index Name]
61971-99-1 [RN]
Card-20(22)-enolide, 3-(acetylthio)-14-hydroxy-, (3β,5β)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.2±6.0 kJ/mol
Flash Point: 307.0±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 118.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 897.18
ACD/KOC (pH 5.5): 4521.40
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 897.18
ACD/KOC (pH 7.4): 4521.40
Polar Surface Area: 89 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 353.0±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-014  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  1.649
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.120E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -9.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1640
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7470  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2386
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3099
 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):  1.37E-009 Pa (1.03E-011 mm Hg)
  Log Koa (Koawin est  ): 12.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+003 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8229 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.628 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    :  1.35E+004
      Log Koc:  4.130 

 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 = 2.064 (BCF = 115.9)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.398E+007  hours   (3.499E+006 days)
    Half-Life from Model Lake : 9.162E+008  hours   (3.817E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.017           1.74         1000       
   Water     7               4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  0.98            3.89e+004    0          
     Persistence Time: 4.44e+003 hr

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