ChemSpider 2D Image | 1-Methyl-3,4-dihydro-2H-beta-carboline-3-carboxylic acid | C13H12N2O2

1-Methyl-3,4-dihydro-2H-β-carboline-3-carboxylic acid

  • Molecular FormulaC13H12N2O2
  • Average mass228.247 Da
  • Monoisotopic mass228.089874 Da
  • ChemSpider ID4533950

More details:

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

1-Methyl-3,4-dihydro-2H-β-carbolin-3-carbonsäure [German] [ACD/IUPAC Name]
1-Methyl-3,4-dihydro-2H-β-carboline-3-carboxylic acid [ACD/IUPAC Name]
2H-Pyrido[3,4-b]indole-3-carboxylic acid, 3,4-dihydro-1-methyl- [ACD/Index Name]
Acide 1-méthyl-3,4-dihydro-2H-β-carboline-3-carboxylique [French] [ACD/IUPAC Name]
10022-82-9 [RN]
1-METHYL-2H,3H,4H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID
1-METHYL-3,4-DIHYDRO-SS-CARBOLINE-3-CARBOXYLIC ACID
1-methyl-3,4-dihydro-β-carboline-3-carboxylic acid
1-Methyl-4,9-dihydro-3H-β-carboline-3-carboxylic acid
39537-10-5 [RN]
More...

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

AIDS131518 [DBID]
AIDS-131518 [DBID]
NCI60_007178 [DBID]
NSC623959 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 522.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.1±6.0 kJ/mol
Flash Point: 269.8±30.1 °C
Index of Refraction: 1.712
Molar Refractivity: 62.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 159.5±7.0 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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.6E-007 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):  112.9
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.378E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -7.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8654
   Biowin2 (Non-Linear Model)     :   0.8206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0838  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9473  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3049
   Biowin6 (MITI Non-Linear Model):   0.0487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7459
 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):  2.13E-005 Pa (1.6E-007 mm Hg)
  Log Koa (Koawin est  ): 8.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  4.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.00367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.2486 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.903 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.032501 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.106 Min
   Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  922.9
      Log Koc:  2.965 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.52E+006  hours   (1.05E+005 days)
    Half-Life from Model Lake : 2.749E+007  hours   (1.145E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0358          0.403        1000       
   Water     43.2            360          1000       
   Soil      56.7            720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 412 hr

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