ChemSpider 2D Image | vaganine D | C30H48N2O3

vaganine D

  • Molecular FormulaC30H48N2O3
  • Average mass484.714 Da
  • Monoisotopic mass484.366486 Da
  • ChemSpider ID8226608

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,4β,5α,20S)-20-(Dimethylamino)-3-[(3-methyl-2-butenoyl)amino]pregn-16-en-4-yl acetate [ACD/IUPAC Name]
(3β,4β,5α,20S)-20-(Dimethylamino)-3-[(3-methyl-2-butenoyl)amino]pregn-16-en-4-yl-acetat [German] [ACD/IUPAC Name]
2-Butenamide, N-[(3β,4β,5α,20S)-4-(acetyloxy)-20-(dimethylamino)pregn-16-en-3-yl]-3-methyl- [ACD/Index Name]
Acétate de (3β,4β,5α,20S)-20-(diméthylamino)-3-[(3-méthyl-2-butenoyl)amino]prégn-16-én-4-yle [French] [ACD/IUPAC Name]
vaganine D
(-)-VAGANINE D
(3β,4β,5α,20S)-20-(dimethylamino)-3-[(3-methylbut-2-enoyl)amino]pregn-16-en-4-yl acetate
[(20S)-20-(N,N-dimethylamino)-3 β-(senecioylamino)-5 α-pregn-16-en-4 β-yl acetate]
CHEMBL460447
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL460447/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 584.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.0±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 59 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 449.0±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-012  (Modified Grain method)
    Subcooled liquid VP: 5.77E-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):  0.0102
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4467 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -10.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3280
   Biowin2 (Non-Linear Model)     :   0.0588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5349  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0314
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8561
 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):  7.69E-008 Pa (5.77E-010 mm Hg)
  Log Koa (Koawin est  ): 16.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39 
       Octanol/air (Koa) model:  8.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.2865 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.042E+006
      Log Koc:  6.018 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.758 (BCF = 5725)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.026E+009  hours   (1.261E+008 days)
    Half-Life from Model Lake : 3.301E+010  hours   (1.375E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.000901        0.663        1000       
   Water     1.6             4.32e+003    1000       
   Soil      61.3            8.64e+003    1000       
   Sediment  37.1            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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