ChemSpider 2D Image | Isovallesiachotamine | C21H22N2O3

Isovallesiachotamine

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID4946742

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,12bS)-2-[(2Z)-1-Oxo-2-butén-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Indolo[2,3-a]quinolizine-3-carboxylic acid, 2-[(1Z)-1-formyl-1-propen-1-yl]-1,2,6,7,12,12b-hexahydro-, methyl ester, (2S,12bS)- [ACD/Index Name]
iso-Vallesiachotamine
Isovallesiachotamine
Methyl (2S,12bS)-2-[(2Z)-1-oxo-2-buten-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate [ACD/IUPAC Name]
Methyl-(2S,12bS)-2-[(2Z)-1-oxo-2-buten-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]chinolizin-3-carboxylat [German] [ACD/IUPAC Name]
34384-71-9 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449796/
INDOLO[2,3-A]QUINOLIZINE-3-CARBOXYLICACID, 2-[(1Z)-1-FORMYL-1-PROPEN-1-YL]-1,2,6,7,12,12B-HEXAHYDRO-, METHYL ESTER,(2S,12BS)-
methyl (2S,12bS)-2-[(2Z)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
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  • Miscellaneous

    • Compound Source:

      Chimarrhis turbinata (Rubiaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.6±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 33.62
ACD/KOC (pH 5.5): 278.85
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 148.44
ACD/KOC (pH 7.4): 1231.11
Polar Surface Area: 62 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 272.1±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-010  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  514.6
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.235E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -13.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8889
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3725
   Biowin6 (MITI Non-Linear Model):   0.1013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9215
 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):  4.55E-006 Pa (3.41E-008 mm Hg)
  Log Koa (Koawin est  ): 15.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  2.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.8504 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.935 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.320500 E-17 cm3/molecule-sec
      Half-Life =     0.494 Days (at 7E11 mol/cm3)
      Half-Life =     11.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.021E+004
      Log Koc:  4.480 

 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 = 1.181 (BCF = 15.17)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.619E+012  hours   (6.745E+010 days)
    Half-Life from Model Lake : 1.766E+013  hours   (7.359E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       2.11e-007       0.777        1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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