ChemSpider 2D Image | Methyl 1-(1-naphthoyl)-1H-indole-3-carboxylate | C21H15NO3

Methyl 1-(1-naphthoyl)-1H-indole-3-carboxylate

  • Molecular FormulaC21H15NO3
  • Average mass329.349 Da
  • Monoisotopic mass329.105194 Da
  • ChemSpider ID1525529

More details:

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

1-(1-Naphtoyl)-1H-indole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1-[1-naphthalenyl(oxo)methyl]-3-indolecarboxylic acid methyl ester
1H-Indole-3-carboxylic acid, 1-(1-naphthalenylcarbonyl)-, methyl ester [ACD/Index Name]
Methyl 1-(1-naphthoyl)-1H-indole-3-carboxylate [ACD/IUPAC Name]
Methyl-1-(1-naphthoyl)-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
1-(Naphthalene-1-carbonyl)-1H-indole-3-carboxylic acid methyl ester
752984-92-2 [RN]
AC1M04WV
AGN-PC-0KB6ZF
CHEMBL1326235
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02419385 [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: 474.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.6±24.0 °C
    Index of Refraction: 1.637
    Molar Refractivity: 96.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1465.09
    ACD/KOC (pH 5.5): 6422.79
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1465.09
    ACD/KOC (pH 7.4): 6422.79
    Polar Surface Area: 48 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 267.5±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-010  (Modified Grain method)
    Subcooled liquid VP: 5.91E-008 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):  0.08656
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.595E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -8.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7649
   Biowin2 (Non-Linear Model)     :   0.9177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1751
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2168
 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):  7.88E-006 Pa (5.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  4.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3847 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.008E+004
      Log Koc:  4.603 

 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 = 2.788 (BCF = 613.9)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.142E+007  hours   (8.926E+005 days)
    Half-Life from Model Lake : 2.337E+008  hours   (9.737E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.00681         3.7          1000       
   Water     10.2            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  8.17            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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