ChemSpider 2D Image | Methyl 1-methyl-9H-beta-carboline-3-carboxylate | C14H12N2O2

Methyl 1-methyl-9H-β-carboline-3-carboxylate

  • Molecular FormulaC14H12N2O2
  • Average mass240.257 Da
  • Monoisotopic mass240.089874 Da
  • ChemSpider ID4453380

More details:

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

16641-82-0 [RN]
1-Méthyl-9H-β-carboline-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1-Methyl-9H-β-carboline-3-carboxylic acid methyl ester
9H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-methyl-, methyl ester [ACD/Index Name]
methyl 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
Methyl 1-methyl-9H-β-carboline-3-carboxylate [ACD/IUPAC Name]
Methyl-1-methyl-9H-β-carbolin-3-carboxylat [German] [ACD/IUPAC Name]
1-methyl-??-carboline-3-carboxylic acid methyl ester
1-Methyl-9H-pyrido(3,4-b)indole-3-carboxylic acid methyl ester
1-Methyl-β-carboline-3-carboxylic acid methyl ester
More...

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

A2405/0101914 [DBID]
BAS 00016291 [DBID]
BRN 0227256 [DBID]
EU-0052694 [DBID]
MLS000030804 [DBID]
S 437 [DBID]
SMR000000993 [DBID]
ZINC00128607 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.6±27.3 °C
Index of Refraction: 1.702
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 29.21
ACD/KOC (pH 5.5): 274.64
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.04
ACD/KOC (pH 7.4): 912.26
Polar Surface Area: 55 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 183.4±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-007  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  13.39
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  309.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.236E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -9.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4737
   Biowin2 (Non-Linear Model)     :   0.6701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2329
   Biowin6 (MITI Non-Linear Model):   0.0616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4427
 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):  0.0026 Pa (1.95E-005 mm Hg)
  Log Koa (Koawin est  ): 12.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.04 
       Mackay model           :  0.0845 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.6600 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1462
      Log Koc:  3.165 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.275 (BCF = 18.85)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+008  hours   (1.109E+007 days)
    Half-Life from Model Lake : 2.903E+009  hours   (1.21E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       2.92e-005       2.43         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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