ChemSpider 2D Image | TCMDC-125483 | C18H17NO3

TCMDC-125483

  • Molecular FormulaC18H17NO3
  • Average mass295.332 Da
  • Monoisotopic mass295.120850 Da
  • ChemSpider ID544173

More details:

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

1H-Indole-3-carboxylic acid, 5-hydroxy-2-methyl-1-phenyl-, ethyl ester [ACD/Index Name]
5564-29-4 [RN]
5-Hydroxy-2-méthyl-1-phényl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-hydroxy-2-methyl-1-phenyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
Indole-3-carboxylic acid, 5-hydroxy-2-methyl-1-phenyl-, ethyl ester
TCMDC-125483
5-Hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylic acid ethyl ester
ethyl 5-hydroxy-2-methyl-1-phenylindole-3-carboxylate
F2143-0162
More...

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

A1916/0080530 [DBID]
AE-907/30536061 [DBID]
BAS 00226263 [DBID]
Maybridge1_002110 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 409.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 201.7±23.7 °C
Index of Refraction: 1.600
Molar Refractivity: 84.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1640.60
ACD/KOC (pH 5.5): 6964.11
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1609.51
ACD/KOC (pH 7.4): 6832.16
Polar Surface Area: 51 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 246.9±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-007 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):  12.56
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-015  atm-m3/mole
   Group Method:   2.03E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.405E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -12.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0797
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.2061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1180
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 17.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  3.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3250 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.264E+004
      Log Koc:  4.967 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.543 (BCF = 349.5)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.957E+009  hours   (2.065E+008 days)
    Half-Life from Model Lake : 5.407E+010  hours   (2.253E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       1.74e-005       1.25         1000       
   Water     10.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.09            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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