ChemSpider 2D Image | Ajmalicine | C21H24N2O3

Ajmalicine

  • Molecular FormulaC21H24N2O3
  • Average mass352.427 Da
  • Monoisotopic mass352.178680 Da
  • ChemSpider ID390541
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(19α)-16,17-Didehydro-19-methyl-oxayohimban-16-carboxylic acid methyl ester
(19α)-19-Méthyl-16,17-didehydro-18-oxayohimban-16-carboxylate de méthyle [French]
(19α)-19-Méthyl-16,17-didéhydro-18-oxayohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
(4S,4aR,13bS,14aS)-4-Méthyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate de méthyle [French]
207-589-5 [EINECS]
483-04-5 [RN]
4QJL8OX71Z
Ajmalicine [Wiki]
Circolene [Trade name]
d-Yohimbine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002661 [DBID]
AIDS-002661 [DBID]
BRN 0097268 [DBID]
C09024 [DBID]
DivK1c_006521 [DBID]
KBio1_001465 [DBID]
KBio2_001255 [DBID]
KBio2_003823 [DBID]
KBio2_006391 [DBID]
KBioSS_001255 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 524.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.7±30.1 °C
Index of Refraction: 1.656
Molar Refractivity: 99.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.95
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 16.56
ACD/KOC (pH 7.4): 142.07
Polar Surface Area: 55 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 270.4±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-010  (Modified Grain method)
    MP  (exp database):  258 dec deg C
    Subcooled liquid VP: 8.33E-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):  755.9
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -11.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2560
   Biowin2 (Non-Linear Model)     :   0.0478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2222  (months      )
   Biowin4 (Primary Survey Model) :   3.2019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0050
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2689
 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):  1.11E-005 Pa (8.33E-008 mm Hg)
  Log Koa (Koawin est  ): 14.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  39.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.1469 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.593 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.594E+004
      Log Koc:  4.414 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.019 (BCF = 10.46)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.227E+010  hours   (1.761E+009 days)
    Half-Life from Model Lake : 4.612E+011  hours   (1.922E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.1e-005        0.701        1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr




                    

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