ChemSpider 2D Image | Methyl (5alpha,12beta,19alpha,20S)-20-[(3-methyl-2-butenoyl)oxy]-2,3-didehydroaspidospermidine-3-carboxylate | C26H32N2O4

Methyl (5α,12β,19α,20S)-20-[(3-methyl-2-butenoyl)oxy]-2,3-didehydroaspidospermidine-3-carboxylate

  • Molecular FormulaC26H32N2O4
  • Average mass436.543 Da
  • Monoisotopic mass436.236206 Da
  • ChemSpider ID22113
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(5α,12β,19α,20S)-20-[(3-Méthyl-2-butenoyl)oxy]-2,3-didéhydroaspidospermidine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Aspidospermidine-3-carboxylic acid, 2,3-didehydro-20-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-, methyl ester, (5α,12β,19α,20S)- [ACD/Index Name]
Methyl (5α,12β,19α,20S)-20-[(3-methyl-2-butenoyl)oxy]-2,3-didehydroaspidospermidine-3-carboxylate [ACD/IUPAC Name]
Methyl-(5α,12β,19α,20S)-20-[(3-methyl-2-butenoyl)oxy]-2,3-didehydroaspidospermidin-3-carboxylat [German] [ACD/IUPAC Name]
7222-35-7 [RN]
ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 2,3-DIDEHYDRO-20-((3-METHYL-1-OXO-2-BUTENYL)
Aspidospermidine-3-carboxylic acid, 2,3-didehydro-20-((3-methyl-1-oxo-2-butenyl)oxy)-, methyl ester, (5-α,12-β,19-α,20R)-
Echitovenidine

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

BRN 0946842 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 560.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.0±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 121.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 11.03
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 104.92
ACD/KOC (pH 7.4): 497.65
Polar Surface Area: 68 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 348.8±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-010  (Modified Grain method)
    Subcooled liquid VP: 4.62E-008 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):  3.459
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.702E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -12.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0812
   Biowin2 (Non-Linear Model)     :   0.0686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7009  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9726  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1144
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4614
 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):  6.16E-006 Pa (4.62E-008 mm Hg)
  Log Koa (Koawin est  ): 16.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.487 
       Octanol/air (Koa) model:  1.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.0354 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.64E+004
      Log Koc:  4.883 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.214E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.920  years  
  Kb Half-Life at pH 7:      99.201  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.660 (BCF = 457.5)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+011  hours   (5.422E+009 days)
    Half-Life from Model Lake :  1.42E+012  hours   (5.915E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       4.16e-007       1.09         1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  4.01            3.89e+004    0          
     Persistence Time: 8.43e+003 hr




                    

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