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ChemSpider 2D Image | 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-5-carboxylic acid | C30H39NO4

3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-5-carboxylic acid

  • Molecular FormulaC30H39NO4
  • Average mass477.635 Da
  • Monoisotopic mass477.287903 Da
  • ChemSpider ID9866189

More details:

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

1H-Indole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]- [ACD/Index Name]
3-(2-Methyl-2-propanyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indol-5-carbonsäure [German] [ACD/IUPAC Name]
3-(2-Methyl-2-propanyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-5-carboxylic acid [ACD/IUPAC Name]
3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-5-carboxylic acid
Acide 3-(2-méthyl-2-propanyl)-1-[3-(4-octylphénoxy)-2-oxopropyl]-1H-indole-5-carboxylique [French] [ACD/IUPAC Name]
3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CHEMBL206943

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

Density: 1.1±0.1 g/cm3
Boiling Point: 640.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 341.1±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 140.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 9.10
ACD/LogD (pH 5.5): 7.82
ACD/BCF (pH 5.5): 282945.69
ACD/KOC (pH 5.5): 136843.08
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 6265.46
ACD/KOC (pH 7.4): 3030.21
Polar Surface Area: 69 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 440.5±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) =  9.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-014  (Modified Grain method)
    Subcooled liquid VP: 3.61E-011 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):  1.851e-005
       log Kow used: 9.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3932e-005 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 :   1.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.879E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.05  (KowWin est)
  Log Kaw used:  -11.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8149
   Biowin2 (Non-Linear Model)     :   0.7579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1623  (months      )
   Biowin4 (Primary Survey Model) :   3.2684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4557
   Biowin6 (MITI Non-Linear Model):   0.1286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7598
 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):  4.81E-009 Pa (3.61E-011 mm Hg)
  Log Koa (Koawin est  ): 20.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  623 
       Octanol/air (Koa) model:  4.16E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2963 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.128E+005
      Log Koc:  5.853 

 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: 9.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.899E+009  hours   (3.291E+008 days)
    Half-Life from Model Lake : 8.617E+010  hours   (3.59E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00864         2.12         1000       
   Water     1.25            1.44e+003    1000       
   Soil      37              2.88e+003    1000       
   Sediment  61.7            1.3e+004     0          
     Persistence Time: 5.49e+003 hr

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