ChemSpider 2D Image | (-)-Aspidospermine | C22H30N2O2

(-)-Aspidospermine

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID198027
  • defined stereocentres - 4 of 4 defined stereocentres


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

(-)-Aspidospermine
1-(17-Methoxyaspidospermidin-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(17-Methoxyaspidospermidin-1-yl)ethanone [ACD/IUPAC Name]
1-(17-Méthoxyaspidospermidin-1-yl)éthanone [French] [ACD/IUPAC Name]
1-Acetyl-17-methoxyaspidospermidine
207-376-7 [EINECS]
466-49-9 [RN]
5-23-12-00210 [Beilstein]
Aspidospermidine, 1-acetyl-17-methoxy-
Aspidospermine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002663 [DBID]
AIDS-002663 [DBID]
BRN 0048882 [DBID]
C09042 [DBID]
NCI60_005440 [DBID]
NSC 19508 [DBID]
NSC19508 [DBID]
NSC61811 [DBID]
TimTec1_000915 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 542.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.1±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 102.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.06
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 11.21
Polar Surface Area: 33 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 293.5±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 6.64E-007 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):  10.14
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.210E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -9.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1316
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6739  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9371  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0682
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9268
 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):  8.85E-005 Pa (6.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0339 
       Octanol/air (Koa) model:  3.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.55 
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.8576 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.121 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.225000 E-17 cm3/molecule-sec
      Half-Life =     0.271 Days (at 7E11 mol/cm3)
      Half-Life =      6.510 Hrs
   Fraction sorbed to airborne particulates (phi): 0.64 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5069
      Log Koc:  3.705 

 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 = 1.787 (BCF = 61.28)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.191E+008  hours   (1.746E+007 days)
    Half-Life from Model Lake : 4.573E+009  hours   (1.905E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       1.35e-005       0.819        1000       
   Water     5.65            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.292           3.89e+004    0          
     Persistence Time: 7.08e+003 hr




                    

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