ChemSpider 2D Image | MFCD00021157 | C21H30O5

MFCD00021157

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID91965

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

14,17,21-Trihydroxypregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
14,17,21-Trihydroxypregn-4-ene-3,20-dione [ACD/IUPAC Name]
14,17,21-Trihydroxyprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
14-α,17-α,21-Trihydroxypregn-4-ene-3,20-dione
595-18-6 [RN]
MFCD00021157
Pregn-4-ene-3,20-dione, 14,17,21-trihydroxy- [ACD/Index Name]
14-A,17-A,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE
209-858-2 [EINECS]

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

NCI60_041746 [DBID]
NSC79103 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 559.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.8±6.0 kJ/mol
Flash Point: 306.4±26.6 °C
Index of Refraction: 1.597
Molar Refractivity: 95.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.45
ACD/KOC (pH 5.5): 199.29
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.45
ACD/KOC (pH 7.4): 199.29
Polar Surface Area: 95 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 280.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-013  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  202.6
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  473.52 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 :   5.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.568E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -5.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0117
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6647  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7960  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5400
   Biowin6 (MITI Non-Linear Model):   0.1764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2397
 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):  3.49E-009 Pa (2.62E-011 mm Hg)
  Log Koa (Koawin est  ): 7.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  859 
       Octanol/air (Koa) model:  4.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5709 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.140 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    :  34.26
      Log Koc:  1.535 

 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 = 0.571 (BCF = 3.726)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+004  hours   (805 days)
    Half-Life from Model Lake : 2.109E+005  hours   (8789 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0742          2.08         1000       
   Water     39.6            4.32e+003    1000       
   Soil      60.2            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 1.31e+003 hr

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