ChemSpider 2D Image | ZK-93426_ | C18H20N2O3

ZK-93426_

  • Molecular FormulaC18H20N2O3
  • Average mass312.363 Da
  • Monoisotopic mass312.147400 Da
  • ChemSpider ID103086

More details:

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

5-Isopropoxy-4-méthyl-9H-β-carboline-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
89592-45-0 [RN]
9H-Pyrido[3,4-b]indole-3-carboxylic acid, 4-methyl-5-(1-methylethoxy)-, ethyl ester [ACD/Index Name]
Ethyl 4-methyl-5-(1-methylethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate
Ethyl 5-isopropoxy-4-methyl-9H-β-carboline-3-carboxylate [ACD/IUPAC Name]
Ethyl 5-isopropoxy-4-methyl-9H-β-carboline-3-carboxylate
Ethyl-5-isopropoxy-4-methyl-9H-β-carbolin-3-carboxylat [German] [ACD/IUPAC Name]
ZK 93 426
ZK93426
ZK-93426_ [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZK-93426 [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: 513.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.5±28.7 °C
Index of Refraction: 1.631
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 122.33
ACD/KOC (pH 5.5): 806.37
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 340.83
ACD/KOC (pH 7.4): 2246.63
Polar Surface Area: 64 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 257.3±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-009  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  0.5037
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.349E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9596
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3961
   Biowin6 (MITI Non-Linear Model):   0.1754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0539
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 15.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7055 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.413E+004
      Log Koc:  4.533 

 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 = 2.189 (BCF = 154.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.322E+009  hours   (3.884E+008 days)
    Half-Life from Model Lake : 1.017E+011  hours   (4.237E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       3.8e-006        3.48         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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