ChemSpider 2D Image | 1-(17-Hydroxy-16-methoxyaspidospermidin-1-yl)ethanone | C22H30N2O3

1-(17-Hydroxy-16-methoxyaspidospermidin-1-yl)ethanone

  • Molecular FormulaC22H30N2O3
  • Average mass370.485 Da
  • Monoisotopic mass370.225647 Da
  • ChemSpider ID549443

More details:

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

1-(17-Hydroxy-16-methoxyaspidospermidin-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(17-Hydroxy-16-methoxyaspidospermidin-1-yl)ethanone [ACD/IUPAC Name]
1-(17-Hydroxy-16-méthoxyaspidospermidin-1-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(17-hydroxy-16-methoxyaspidospermidin-1-yl)- [ACD/Index Name]
1-Acetyl-16-methoxyaspidospermidin-17-ol
8-acetyl-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0<1,9>.0<2,7>.0<16,19>]nonadeca-2(7),3,5-triene
Aspidocarpine
Aspidospermidin-17-ol, 1-acetyl-16-methoxy-

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

TimTec1_000959 [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: 572.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 299.9±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.90
Polar Surface Area: 53 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 290.4±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-012  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  46.25
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  365.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.846E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -13.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0196
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7985  (months      )
   Biowin4 (Primary Survey Model) :   3.0435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1756
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7206
 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):  3.36E-008 Pa (2.52E-010 mm Hg)
  Log Koa (Koawin est  ): 15.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.3 
       Octanol/air (Koa) model:  1.72E+003 
   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 = 265.1108 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.049 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 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    :  153.8
      Log Koc:  2.187 

 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 = 1.105 (BCF = 12.75)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.475E+012  hours   (6.146E+010 days)
    Half-Life from Model Lake : 1.609E+013  hours   (6.705E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       2.28e-005       0.718        1000       
   Water     16.8            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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