ChemSpider 2D Image | 2-Methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one | C12H12N2O

2-Methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-one

  • Molecular FormulaC12H12N2O
  • Average mass200.236 Da
  • Monoisotopic mass200.094955 Da
  • ChemSpider ID142983

More details:






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

1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-2-methyl-
1H-Pyrido[3,4-b]indol-1-one, 2,3,4,9-tetrahydro-2-methyl- [ACD/Index Name]
2-Methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-on [German] [ACD/IUPAC Name]
2-Methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-one [ACD/IUPAC Name]
2-Méthyl-2,3,4,9-tétrahydro-1H-β-carbolin-1-one [French] [ACD/IUPAC Name]
2-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOL-1-ONE
2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one
2-METHYL-3H,4H,9H-PYRIDO[3,4-B]INDOL-1-ONE
59156-98-8 [RN]
N(β)-Methyl-1,2,3,4-tetrahydro-1-oxo-β-carboline
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 435.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.2±27.3 °C
Index of Refraction: 1.681
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.15
ACD/KOC (pH 5.5): 182.80
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.15
ACD/KOC (pH 7.4): 182.81
Polar Surface Area: 36 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 156.3±3.0 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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-005 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):  1108
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  576.44 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.481E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -10.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9170
   Biowin2 (Non-Linear Model)     :   0.9687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2404
   Biowin6 (MITI Non-Linear Model):   0.1471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4349
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 12.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.521 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.5094 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1099
      Log Koc:  3.041 

 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 = 0.738 (BCF = 5.473)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.701E+008  hours   (4.042E+007 days)
    Half-Life from Model Lake : 1.058E+010  hours   (4.41E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       9.31e-006       1.37         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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