ChemSpider 2D Image | 2-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole | C12H14N2

2-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole

  • Molecular FormulaC12H14N2
  • Average mass186.253 Da
  • Monoisotopic mass186.115692 Da
  • ChemSpider ID87935

More details:

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

1H-Pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-2-methyl- [ACD/Index Name]
2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
2-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole
2-Methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol [German] [ACD/IUPAC Name]
2-Methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole [ACD/IUPAC Name]
2-Méthyl-2,3,4,5-tétrahydro-1H-pyrido[4,3-b]indole [French] [ACD/IUPAC Name]
3-Methyl-1,2,3,4-tetrahydro-γ-carboline
5094-12-2 [RN]
[5094-12-2] [RN]
02/12/94
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00460783 [DBID]
02.12.5094 [DBID]
1166922 [DBID]
5094/12/2 0:00:00 [DBID]
5094122 [DBID]
A1546/0067302 [DBID]
AE-473/30364041 [DBID]
BRN 0152265 [DBID]
EU-0021562 [DBID]
NCI60_000522 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 326.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 151.2±25.1 °C
Index of Refraction: 1.660
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.80
Polar Surface Area: 19 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 159.8±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000294 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):  2.575e+004
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1559.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.893E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -8.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.2172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2225  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0148
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9492
 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):  0.0392 Pa (0.000294 mm Hg)
  Log Koa (Koawin est  ): 9.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-005 
       Octanol/air (Koa) model:  0.000863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00276 
       Mackay model           :  0.00609 
       Octanol/air (Koa) model:  0.0646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.7838 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.760 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7755
      Log Koc:  3.890 

 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 = 0.479 (BCF = 3.012)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.386E+006  hours   (1.411E+005 days)
    Half-Life from Model Lake : 3.694E+007  hours   (1.539E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00257         0.892        1000       
   Water     32.6            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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