ChemSpider 2D Image | [1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid | C20H17NO6

[1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid

  • Molecular FormulaC20H17NO6
  • Average mass367.352 Da
  • Monoisotopic mass367.105591 Da
  • ChemSpider ID28549

More details:

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

[1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid [ACD/IUPAC Name]
[1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]essigsäure [German] [ACD/IUPAC Name]
1H-Indole-3-acetic acid, 1-(1,3-benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl- [ACD/Index Name]
Acide [1-(1,3-benzodioxol-5-ylcarbonyl)-5-méthoxy-2-méthyl-1H-indol-3-yl]acétique [French] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid
1-(3',4'-Methylendioxybenzoyl)-2-methyl-5-methoxy-3-indoyl-essigsaeure [German]
1-(3',4'-Methylenedioxybenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid
1H-Indole-3-acetic acid, 1-(1,3-benzodioxol-5-ylcarboxyl)-5-methoxy-2-methyl- (9CI)
1H-Indole-3-acetic acid, 2-methyl-1-(3,4-methylenedioxybenzoyl)-5-methoxy-
1H-INDOLE-3-ACETICACID, 1-(1,3-BENZODIOXOL-5-YLCARBONYL)-5-METHOXY-2-METHYL-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0500638 [DBID]
ID 955 [DBID]
ID-955 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 531.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 275.2±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 15.38
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 260.8±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  432.7
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1312.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.078E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -13.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1919
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0477
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5136
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 14.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 386.7329 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.913 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.51
      Log Koc:  1.191 

 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: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.699E+011  hours   (3.625E+010 days)
    Half-Life from Model Lake :  9.49E+012  hours   (3.954E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       6.27e-006       0.59         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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