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ChemSpider 2D Image | 3-Carbomethoxyindole | C10H9NO2

3-Carbomethoxyindole

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID512092

More details:






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

1H-Indole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Indole-3-carboxylic acid, methyl ester [ACD/Index Name]
3-Carbomethoxyindole
3-methoxycarbonylindole
942-24-5 [RN]
Indole-3-carboxylic acid, methyl ester
Methyl 1H-indole-3-carboxylate [ACD/IUPAC Name]
METHYL INDOLE-3-CARBOXYLATE
Methyl indolyl-3-carboxylate
Methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
More...

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

MFCD00189407 [DBID]
395307_ALDRICH [DBID]
BAS 00154547 [DBID]
CCRIS 4693 [DBID]
SDCCGMLS-0065824.P001 [DBID]
ZINC00066126 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 331.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 154.4±20.4 °C
Index of Refraction: 1.639
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.23
ACD/KOC (pH 5.5): 654.06
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.23
ACD/KOC (pH 7.4): 654.06
Polar Surface Area: 42 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 139.8±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) =  1.89
    Log Kow (Exper. database match) =  2.57
       Exper. Ref:  Yamagami,C et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-005  (Modified Grain method)
    MP  (exp database):  149-152 deg C
    Subcooled liquid VP: 0.000818 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):  371
       log Kow used: 2.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1257 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-009  atm-m3/mole
   Group Method:   6.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (exp database)
  Log Kaw used:  -6.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8383
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8239  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5762
   Biowin6 (MITI Non-Linear Model):   0.6305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4512
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.109 Pa (0.000818 mm Hg)
  Log Koa (Koawin est  ): 9.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-005 
       Octanol/air (Koa) model:  0.000391 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000993 
       Mackay model           :  0.0022 
       Octanol/air (Koa) model:  0.0303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6943 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.279 (BCF = 19.01)
       log Kow used: 2.57 (expkow database)

 Volatilization from Water:
    Henry LC:  6.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.15E+005  hours   (4791 days)
    Half-Life from Model Lake : 1.254E+006  hours   (5.227E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.0979          5.16         1000       
   Water     20              360          1000       
   Soil      79.8            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 670 hr




                    

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