ChemSpider 2D Image | N-[(5alpha,20S)-20-(Dimethylamino)-4-oxopregn-2-en-3-yl]benzamide | C30H42N2O2

N-[(5α,20S)-20-(Dimethylamino)-4-oxopregn-2-en-3-yl]benzamide

  • Molecular FormulaC30H42N2O2
  • Average mass462.667 Da
  • Monoisotopic mass462.324615 Da
  • ChemSpider ID2274765

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

Benzamide, N-[(5α,20S)-20-(dimethylamino)-4-oxopregn-2-en-3-yl]- [ACD/Index Name]
N-[(5α,20S)-20-(Dimethylamino)-4-oxopregn-2-en-3-yl]benzamid [German] [ACD/IUPAC Name]
N-[(5α,20S)-20-(Dimethylamino)-4-oxopregn-2-en-3-yl]benzamide [ACD/IUPAC Name]
N-[(5α,20S)-20-(Diméthylamino)-4-oxoprégn-2-én-3-yl]benzamide [French] [ACD/IUPAC Name]
[128255-16-3] [RN]
128255-16-3 [RN]
14-(1-dimethylaminoethyl)-2,15-dimethyl-6-oxo-5-phenylcarboxamido-(1S,7R,10S,11S,15S)-tetracyclo[8.7.0.02,7.011,15]heptadec-4-ene
Axillaridine A
CHEMBL335133
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL335133/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS140370 [DBID]
AIDS-140370 [DBID]
NSC652122 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 611.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.6±29.3 °C
    Index of Refraction: 1.581
    Molar Refractivity: 137.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 2.21
    ACD/KOC (pH 5.5): 8.30
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 18.05
    ACD/KOC (pH 7.4): 67.75
    Polar Surface Area: 49 Å2
    Polarizability: 54.3±0.5 10-24cm3
    Surface Tension: 47.0±5.0 dyne/cm
    Molar Volume: 411.1±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.37E-010 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):  0.01115
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.364E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -11.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2992
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4430  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1706
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4060
 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):  1.83E-008 Pa (1.37E-010 mm Hg)
  Log Koa (Koawin est  ): 17.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  164 
       Octanol/air (Koa) model:  2.48E+004 
   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 = 171.1460 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 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    :  1.878E+006
      Log Koc:  6.274 

 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 = 3.849 (BCF = 7071)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.393E+009  hours   (2.664E+008 days)
    Half-Life from Model Lake : 6.974E+010  hours   (2.906E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00178         1.41         1000       
   Water     1.41            4.32e+003    1000       
   Soil      59.1            8.64e+003    1000       
   Sediment  39.5            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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