ChemSpider 2D Image | 2-{[(8xi,9xi,11beta,14xi)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]sulfanyl}-N,N-diethylacetamide | C27H41NO5S

2-{[(8ξ,9ξ,11β,14ξ)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]sulfanyl}-N,N-diethylacetamide

  • Molecular FormulaC27H41NO5S
  • Average mass491.683 Da
  • Monoisotopic mass491.270538 Da
  • ChemSpider ID2343952

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

2-{[(8ξ,9ξ,11β,14ξ)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]sulfanyl}-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-{[(8ξ,9ξ,11β,14ξ)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]sulfanyl}-N,N-diethylacetamide [ACD/IUPAC Name]
2-{[(8ξ,9ξ,11β,14ξ)-11,17-Dihydroxy-3,20-dioxoprégn-4-én-21-yl]sulfanyl}-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[(8ξ,9ξ,11β,14ξ)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]thio]-N,N-diethyl- [ACD/Index Name]
(11-β,17-α-Dihydroxy-4-pregnene-3,20-dion-21-yl-21-thio)acetic acid diethylamide
114967-91-8 [RN]
Acetamide, N,N-diethyl-2-((11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)thio)-, (11-β)-
N,N-Diethyl-2-((11-β,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)thio)acetamide

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

BRN 3575489 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±6.0 kJ/mol
Flash Point: 351.1±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.25
ACD/KOC (pH 5.5): 1335.25
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.25
ACD/KOC (pH 7.4): 1335.24
Polar Surface Area: 120 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 397.8±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-017  (Modified Grain method)
    Subcooled liquid VP: 8.31E-015 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):  7.946
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -15.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3442
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5370  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3688
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3556
 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):  1.11E-012 Pa (8.31E-015 mm Hg)
  Log Koa (Koawin est  ): 18.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E+006 
       Octanol/air (Koa) model:  2.64E+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 = 147.3377 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  350.1
      Log Koc:  2.544 

 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 = 1.111 (BCF = 12.9)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.546E+014  hours   (1.061E+013 days)
    Half-Life from Model Lake : 2.777E+015  hours   (1.157E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.00301         1.63         1000       
   Water     15.4            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 3.86e+003 hr

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