ChemSpider 2D Image | Methyl (19Z)-17-acetoxyajmal-19-en-16-carboxylate | C24H28N2O4

Methyl (19Z)-17-acetoxyajmal-19-en-16-carboxylate

  • Molecular FormulaC24H28N2O4
  • Average mass408.490 Da
  • Monoisotopic mass408.204895 Da
  • ChemSpider ID4516314

  • Double-bond stereo - Double-bond stereo

More details:

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

(19Z)-17-Acétoxyajmal-19-én-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Ajmal-19-en-16-carboxylic acid, 17-(acetyloxy)-, methyl ester, (19Z)- [ACD/Index Name]
Methyl (19Z)-17-acetoxyajmal-19-en-16-carboxylate [ACD/IUPAC Name]
Methyl-(19Z)-17-acetoxyajmal-19-en-16-carboxylat [German] [ACD/IUPAC Name]
Ajmalan-16-carboxylic acid, 17-(acetyloxy)-19,20-didehydro-, methyl ester, (2α,16R,17S,19E)-
Ajmalan-16-carboxylic acid, 17-(acetyloxy)-19,20-didehydro-, methyl ester, (2α,17S,19E)-
Methyl (19Z)-17-(acetyloxy)ajmal-19-en-16-carboxylate
O-Acetylvincamajine
Vincamajine acetate
Vincamedine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 268.0±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 110.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 7.09
ACD/KOC (pH 5.5): 70.47
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 72.40
ACD/KOC (pH 7.4): 719.85
Polar Surface Area: 59 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 305.4±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  124.8
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.522E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -11.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1230
   Biowin2 (Non-Linear Model)     :   0.0741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6430  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3120
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5747
 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):  7.19E-005 Pa (5.39E-007 mm Hg)
  Log Koa (Koawin est  ): 14.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0417 
       Octanol/air (Koa) model:  57.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.601 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.5556 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.031 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3786
      Log Koc:  3.578 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.492E-001  L/mol-sec
  Kb Half-Life at pH 8:      53.783  days   
  Kb Half-Life at pH 7:       1.472  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.415 (BCF = 25.98)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.009E+010  hours   (8.371E+008 days)
    Half-Life from Model Lake : 2.192E+011  hours   (9.132E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       4.36e-007       0.342        1000       
   Water     8.95            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.138           3.89e+004    0          
     Persistence Time: 5.66e+003 hr

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