ChemSpider 2D Image | (1R)-6-Methyl-2'-oxo-1',2,2',3,4,9-hexahydrospiro[beta-carbolin-2-ium-1,3'-indole] | C19H18N3O

(1R)-6-Methyl-2'-oxo-1',2,2',3,4,9-hexahydrospiro[β-carbolin-2-ium-1,3'-indole]

  • Molecular FormulaC19H18N3O
  • Average mass304.365 Da
  • Monoisotopic mass304.144440 Da
  • ChemSpider ID1405798
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1R)-6-Methyl-2'-oxo-1',2,2',3,4,9-hexahydrospiro[β-carbolin-2-ium-1,3'-indole] [ACD/IUPAC Name]
(1R)-6-Methyl-2'-oxo-1',2,2',3,4,9-hexahydrospiro[β-carbolin-2-ium-1,3'-indole] [German] [ACD/IUPAC Name]
(1R)-6-Méthyl-2'-oxo-1',2,2',3,4,9-hexahydrospiro[β-carbolin-2-ium-1,3'-indole] [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,1'-[1H]pyrido[3,4-b]indolium], 1,2,2',3',4',9'-hexahydro-6'-methyl-2-oxo-, (3R)- [ACD/Index Name]

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

ZINC02138747 [DBID]

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

Density:
Boiling Point: 580.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.8±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 18.08
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 53.79
ACD/KOC (pH 7.4): 528.16
Polar Surface Area: 62 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.73E-009 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):  55.46
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.838E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -14.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8925
   Biowin2 (Non-Linear Model)     :   0.8736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1372  (months      )
   Biowin4 (Primary Survey Model) :   3.3683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1002
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1703
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 17.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  4.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.8645 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.568 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.51E+004
      Log Koc:  4.741 

 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 = 1.397 (BCF = 24.93)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.403E+013  hours   (5.845E+011 days)
    Half-Life from Model Lake :  1.53E+014  hours   (6.376E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       3.14e-007       0.886        1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

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