Found 2551 results

Search term: DATA_SOURCE in ('SDBS Spectral Database for Organic Compounds')
ChemSpider 2D Image | 4-Methoxycarbonylindole | C10H9NO2

4-Methoxycarbonylindole

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID2015445

More details:

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

101277-72-9 [RN]
1H-Indole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Indole-4-carboxylic acid, methyl ester [ACD/Index Name]
39830-66-5 [RN]
4-Indole-carboxylic acid methyl ester
4-Indolecarboxylic Acid Methyl Ester
4-Methoxycarbonylindole
Methyl 1H-indole-4-carboxylate [ACD/IUPAC Name]
METHYL 4-INDOLECARBOXYLATE
Methyl indole-4-carboxylate
More...

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

MFCD00191222 [DBID]
273880_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00391098 [DBID]

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

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: 2.12
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.89
ACD/KOC (pH 5.5): 611.98
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.89
ACD/KOC (pH 7.4): 611.98
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

 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):  0.000209  (Modified Grain method)
    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):  1413
       log Kow used: 1.89 (estimated)
       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]:  3.410E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -6.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.522
      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  ): 8.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-005 
       Octanol/air (Koa) model:  8.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000993 
       Mackay model           :  0.0022 
       Octanol/air (Koa) model:  0.00649 

 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 = 0.755 (BCF = 5.692)
       log Kow used: 1.89 (estimated)

 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:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.107           5.16         1000       
   Water     25.7            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 617 hr

Click to predict properties on the Chemicalize site


Advertisement