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

More details:






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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