ChemSpider 2D Image | 4-(4-(tert-Butyl)phenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid | C23H25NO3

4-(4-(tert-Butyl)phenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid

  • Molecular FormulaC23H25NO3
  • Average mass363.449 Da
  • Monoisotopic mass363.183441 Da
  • ChemSpider ID3077860

More details:

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

1H-Indole-3-acetic acid, α-[2-[4-(1,1-dimethylethyl)phenyl]-2-oxoethyl]-1-methyl- [ACD/Index Name]
2-(1-Methyl-1H-indol-3-yl)-4-[4-(2-methyl-2-propanyl)phenyl]-4-oxobutanoic acid [ACD/IUPAC Name]
2-(1-Methyl-1H-indol-3-yl)-4-[4-(2-methyl-2-propanyl)phenyl]-4-oxobutansäure [German] [ACD/IUPAC Name]
4-(4-(tert-Butyl)phenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
Acide 2-(1-méthyl-1H-indol-3-yl)-4-[4-(2-méthyl-2-propanyl)phényl]-4-oxobutanoïque [French] [ACD/IUPAC Name]
4-(4-tert-butylphenyl)-2-(1-methyl-1H-indol-3-yl)-4-oxobutanoic acid
4-(4-TERT-BUTYLPHENYL)-2-(1-METHYLINDOL-3-YL)-4-OXOBUTANOIC ACID
4-[4-(tert-butyl)phenyl]-2-(1-methyl-1H-indol-3-yl)-4-oxobutanoic acid
4-[4-(tert-butyl)phenyl]-2-(1-methylindol-3-yl)-4-oxobutanoic acid
67914-60-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 582.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 306.3±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 107.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 840.06
ACD/KOC (pH 5.5): 2595.07
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 13.55
ACD/KOC (pH 7.4): 41.85
Polar Surface Area: 59 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 321.7±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-008 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):  0.4569
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73588 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 :   7.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -11.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5248
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1126
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9358
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  1.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.6099 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.328E+004
      Log Koc:  4.367 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.577E+010  hours   (6.569E+008 days)
    Half-Life from Model Lake :  1.72E+011  hours   (7.166E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       3.66e-005       1.21         1000       
   Water     7.05            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  25.2            8.1e+003     0          
     Persistence Time: 2.42e+003 hr

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