ChemSpider 2D Image | Prednylidene 21-diethylaminoacetate | C28H39NO6

Prednylidene 21-diethylaminoacetate

  • Molecular FormulaC28H39NO6
  • Average mass485.612 Da
  • Monoisotopic mass485.277740 Da
  • ChemSpider ID9671580

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11β)-11,17-Dihydroxy-16-methylen-3,20-dioxopregna-1,4-dien-21-yl-N,N-diethylglycinat [German] [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-16-methylene-3,20-dioxopregna-1,4-dien-21-yl N,N-diethylglycinate [ACD/IUPAC Name]
6890-42-2 [RN]
Glycine, N,N-diethyl-, (11β)-11,17-dihydroxy-16-methylene-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
N,N-Diéthylglycinate de (11β)-11,17-dihydroxy-16-méthylène-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Prednylidene 21-diethylaminoacetate
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-16-methylene-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2-diethylaminoacetate
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-diethylaminoacetate
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2-diethylaminoethanoate
2-diethylaminoacetic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-16-methylene-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4MII3X430X [DBID]
UNII:4MII3X430X [DBID]
UNII-4MII3X430X [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: 639.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.2±6.0 kJ/mol
Flash Point: 340.5±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 131.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.58
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 28.21
ACD/KOC (pH 7.4): 233.31
Polar Surface Area: 104 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 394.6±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-016  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  41.14
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -11.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1059
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4901  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7127  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4847
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6248
 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):  2.49E-011 Pa (1.87E-013 mm Hg)
  Log Koa (Koawin est  ): 14.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+005 
       Octanol/air (Koa) model:  55.3 
   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 = 205.7434 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.450000 E-17 cm3/molecule-sec
      Half-Life =     0.468 Days (at 7E11 mol/cm3)
      Half-Life =     11.226 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    :  137.1
      Log Koc:  2.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.491E+000  L/mol-sec
  Kb Half-Life at pH 8:      20.286  hours  
  Kb Half-Life at pH 7:       8.452  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.410 (BCF = 25.73)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.165E+010  hours   (9.02E+008 days)
    Half-Life from Model Lake : 2.362E+011  hours   (9.84E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.0157          1.12         1000       
   Water     12.3            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  0.185           3.89e+004    0          
     Persistence Time: 3.22e+003 hr

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