ChemSpider 2D Image | Ethyl 4-ethyl-5-methoxy-9H-beta-carboline-3-carboxylate | C17H18N2O3

Ethyl 4-ethyl-5-methoxy-9H-β-carboline-3-carboxylate

  • Molecular FormulaC17H18N2O3
  • Average mass298.336 Da
  • Monoisotopic mass298.131744 Da
  • ChemSpider ID2342924

More details:

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

4-Ethyl-5-methoxy-9H-pyrido(3,4-b)indole-3-carboxylic acid ethyl ester
4-Éthyl-5-méthoxy-9H-β-carboline-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 4-ethyl-5-methoxy-, ethyl ester
9H-Pyrido[3,4-b]indole-3-carboxylic acid, 4-ethyl-5-methoxy-, ethyl ester [ACD/Index Name]
Ethyl 4-ethyl-5-methoxy-9H-β-carboline-3-carboxylate [ACD/IUPAC Name]
Ethyl-4-ethyl-5-methoxy-9H-β-carbolin-3-carboxylat [German] [ACD/IUPAC Name]
87823-83-4 [RN]
ETHYL 4-ETHYL-5-METHOXY-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE
ZK 90 886

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

ZK 90886 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.5±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 120.26
ACD/KOC (pH 5.5): 860.24
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 257.83
ACD/KOC (pH 7.4): 1844.26
Polar Surface Area: 64 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 240.4±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-009  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  1.383
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -11.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9663
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3914
   Biowin6 (MITI Non-Linear Model):   0.1862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4697
 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):  5.37E-005 Pa (4.03E-007 mm Hg)
  Log Koa (Koawin est  ): 14.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0558 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.669 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6958 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.313E+004
      Log Koc:  4.364 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.868 (BCF = 73.74)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+010  hours   (5.022E+008 days)
    Half-Life from Model Lake : 1.315E+011  hours   (5.479E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       2.38e-006       4.16         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.578           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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