ChemSpider 2D Image | Allyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indole-2-carboxylate | C22H25NO6

Allyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID4468097

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

1H-Indole-2-carboxylic acid, 4,5,6,7-tetrahydro-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-, 2-propen-1-yl ester [ACD/Index Name]
3-Méthyl-4-oxo-6-(3,4,5-triméthoxyphényl)-4,5,6,7-tétrahydro-1H-indole-2-carboxylate d'allyle [French] [ACD/IUPAC Name]
Allyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indole-2-carboxylate [ACD/IUPAC Name]
Allyl-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
1H-indole-2-carboxylic acid, 4,5,6,7-tetrahydro-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-, 2-propenyl ester
3-Methyl-4-oxo-6-(3,4,5-trimethoxy-phenyl)-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid allyl ester
4-keto-3-methyl-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylic acid allyl ester
847463-91-6 [RN]
cid_5308217
MFCD06754327
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000116495 [DBID]
SMR000093465 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 586.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.2±30.1 °C
    Index of Refraction: 1.567
    Molar Refractivity: 107.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 240.46
    ACD/KOC (pH 5.5): 1761.82
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 240.46
    ACD/KOC (pH 7.4): 1761.82
    Polar Surface Area: 87 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 329.5±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) =  3.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  519.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.17E-011  (Modified Grain method)
        Subcooled liquid VP: 9.05E-009 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):  1.563
           log Kow used: 3.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.6682 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.67E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.411E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.86  (KowWin est)
      Log Kaw used:  -13.166  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.026
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2981
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0353  (months      )
       Biowin4 (Primary Survey Model) :   3.5039  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6523
       Biowin6 (MITI Non-Linear Model):   0.4346
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1690
     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):  1.21E-006 Pa (9.05E-009 mm Hg)
      Log Koa (Koawin est  ): 17.026
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.49 
           Octanol/air (Koa) model:  2.61E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 241.7358 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.531 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.563E+004
          Log Koc:  4.194 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.083E-001  L/mol-sec
      Kb Half-Life at pH 8:      74.060  days   
      Kb Half-Life at pH 7:       2.028  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.431 (BCF = 27)
           log Kow used: 3.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.007E+011  hours   (2.92E+010 days)
        Half-Life from Model Lake : 7.644E+012  hours   (3.185E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              24.11  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.83  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       1.13e-006       1.01         1000       
       Water     8.67            1.44e+003    1000       
       Soil      89.5            2.88e+003    1000       
       Sediment  1.84            1.3e+004     0          
         Persistence Time: 2.9e+003 hr
    
    
    
    
                        

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