ChemSpider 2D Image | 1-Benzyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid | C18H17NO3

1-Benzyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid

  • Molecular FormulaC18H17NO3
  • Average mass295.332 Da
  • Monoisotopic mass295.120850 Da
  • ChemSpider ID609062

More details:

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

132105-71-6 [RN]
1-Benzyl-5-methoxy-2-methyl-1H-indol-3-carbonsäure [German] [ACD/IUPAC Name]
1-Benzyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid [ACD/IUPAC Name]
1H-Indole-3-carboxylic acid, 5-methoxy-2-methyl-1-(phenylmethyl)- [ACD/Index Name]
Acide 1-benzyl-5-méthoxy-2-méthyl-1H-indole-3-carboxylique [French] [ACD/IUPAC Name]
1-benzyl-5-methoxy-2-methylindole-3-carboxylic acid
5-methoxy-2-methyl-1-benzylindole-3-carboxylic acid
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD00409375 [MDL number]
VS-03497

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

A1956/0082263 [DBID]
BAS 01507409 [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: 530.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 274.7±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 84.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 117.84
    ACD/KOC (pH 5.5): 412.23
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 3.80
    ACD/KOC (pH 7.4): 13.30
    Polar Surface Area: 51 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 246.9±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-009  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  1.001
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24809 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.623E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -10.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0985
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4576
   Biowin6 (MITI Non-Linear Model):   0.2555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2757
 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):  3.39E-005 Pa (2.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0886 
       Octanol/air (Koa) model:  198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.762 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2647 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7455
      Log Koc:  3.872 

 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: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.031E+008  hours   (2.096E+007 days)
    Half-Life from Model Lake : 5.488E+009  hours   (2.287E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       7.08e-005       1.24         1000       
   Water     8.95            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  13.8            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


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