ChemSpider 2D Image | 4,7-Dimethoxy-1H-indole-2-carboxylic acid | C11H11NO4

4,7-Dimethoxy-1H-indole-2-carboxylic acid

  • Molecular FormulaC11H11NO4
  • Average mass221.209 Da
  • Monoisotopic mass221.068802 Da
  • ChemSpider ID445246

More details:

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

1H-Indole-2-carboxylic acid, 4,7-dimethoxy- [ACD/Index Name]
31271-83-7 [RN]
4,7-Dimethoxy-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
4,7-Dimethoxy-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
Acide 4,7-diméthoxy-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
[31271-83-7] [RN]
4,5-DIMETHOXY-ISATOIC ANHYDRIDE
4,7-Dimethoxy-1 H -indole-2-carboxylic acid
4,7-dimethoxy-1{H}-indole-2-carboxylic acid
4,7-dimethoxy-1h-indole-2-carboxylicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02664474 [DBID]
AIDS181927 [DBID]
AIDS-181927 [DBID]
BAS 06489242 [DBID]
CCRIS 4693 [DBID]
MLS000123460 [DBID]
SMR000124114 [DBID]
ZERO/005682 [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: 484.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 246.7±27.3 °C
Index of Refraction: 1.644
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 18.60
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 72 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 162.4±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-007  (Modified Grain method)
    Subcooled liquid VP: 8.78E-006 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):  547.9
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.25 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 :   6.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.982E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -11.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0829
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8469
   Biowin6 (MITI Non-Linear Model):   0.8360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0123
 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):  0.00117 Pa (8.78E-006 mm Hg)
  Log Koa (Koawin est  ): 13.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0847 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.1792 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.07
      Log Koc:  1.663 

 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: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+010  hours   (5.815E+008 days)
    Half-Life from Model Lake : 1.522E+011  hours   (6.343E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       6.45e-007       1.27         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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