ChemSpider 2D Image | 4-[(4-Fluorophenyl)amino]-3-methyl-2-(4-methylbenzyl)-4-oxobutanoic acid | C19H20FNO3

4-[(4-Fluorophenyl)amino]-3-methyl-2-(4-methylbenzyl)-4-oxobutanoic acid

  • Molecular FormulaC19H20FNO3
  • Average mass329.365 Da
  • Monoisotopic mass329.142731 Da
  • ChemSpider ID2394296

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

4-[(4-Fluorophenyl)amino]-3-methyl-2-(4-methylbenzyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(4-Fluorphenyl)amino]-3-methyl-2-(4-methylbenzyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[(4-fluorophényl)amino]-3-méthyl-2-(4-méthylbenzyl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[2-[(4-fluorophenyl)amino]-1-methyl-2-oxoethyl]-4-methyl- [ACD/Index Name]
(2R,3R)-4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
3-[(4-FLUOROPHENYL)CARBAMOYL]-3-METHYL-2-[(4-METHYLPHENYL)METHYL]PROPANOIC ACID
351355-24-3 [RN]
4-((4-fluorophenyl)amino)-3-methyl-2-(4-methylbenzyl)-4-oxobutanoic acid
4-(4-fluoroanilino)-3-methyl-2-(4-methylbenzyl)-4-oxobutanoic acid
4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02534260 [DBID]
ChemDiv3_002245 [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: 541.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 281.0±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 27.94
    ACD/KOC (pH 5.5): 156.88
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.67
    Polar Surface Area: 66 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 265.1±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  2.42
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.952 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 :   1.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.226E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1729
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2251  (months      )
   Biowin4 (Primary Survey Model) :   3.8399  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0080
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2133
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  7.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4971 E-12 cm3/molecule-sec
      Half-Life =     0.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2118
      Log Koc:  3.326 

 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: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.487E+010  hours   (3.953E+009 days)
    Half-Life from Model Lake : 1.035E+012  hours   (4.312E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       2.73e-006       11.9         1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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