ChemSpider 2D Image | 4-[(3-Bromo-4-methylphenyl)amino]-3-(3,5-dimethylbenzyl)-2-methyl-4-oxobutanoic acid | C21H24BrNO3

4-[(3-Bromo-4-methylphenyl)amino]-3-(3,5-dimethylbenzyl)-2-methyl-4-oxobutanoic acid

  • Molecular FormulaC21H24BrNO3
  • Average mass418.324 Da
  • Monoisotopic mass417.093964 Da
  • ChemSpider ID4099439

More details:

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

4-[(3-Brom-4-methylphenyl)amino]-3-(3,5-dimethylbenzyl)-2-methyl-4-oxobutansäure [German] [ACD/IUPAC Name]
4-[(3-Bromo-4-methylphenyl)amino]-3-(3,5-dimethylbenzyl)-2-methyl-4-oxobutanoic acid [ACD/IUPAC Name]
Acide 4-[(3-bromo-4-méthylphényl)amino]-3-(3,5-diméthylbenzyl)-2-méthyl-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, β-[[(3-bromo-4-methylphenyl)amino]carbonyl]-α,3,5-trimethyl- [ACD/Index Name]
4-((3-bromo-4-methylphenyl)amino)-3-(3,5-dimethylbenzyl)-2-methyl-4-oxobutanoic acid
4-(3,5-dimethylphenyl)-3-[N-(3-bromo-4-methylphenyl)carbamoyl]-2-methylbutanoic acid
4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid
696658-25-0 [RN]
N-(3-Bromo-4-methyl-phenyl)-3-(3,5-dimethyl-benzyl)-2-methyl-succinamic acid

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

A3520/0149051 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 587.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 309.3±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 782.29
    ACD/KOC (pH 5.5): 2042.30
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 12.35
    ACD/KOC (pH 7.4): 32.25
    Polar Surface Area: 66 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 309.6±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-012  (Modified Grain method)
    Subcooled liquid VP: 8.62E-010 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):  0.02072
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24188 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 :   4.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -12.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9396
   Biowin2 (Non-Linear Model)     :   0.7375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1497  (months      )
   Biowin4 (Primary Survey Model) :   3.4076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0408
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7660
 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):  1.15E-007 Pa (8.62E-010 mm Hg)
  Log Koa (Koawin est  ): 18.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.1 
       Octanol/air (Koa) model:  1.08E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.2155 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5672
      Log Koc:  3.754 

 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: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.581E+011  hours   (1.075E+010 days)
    Half-Life from Model Lake : 2.815E+012  hours   (1.173E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       2.05e-005       4.65         1000       
   Water     2.6             1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  45.7            1.3e+004     0          
     Persistence Time: 5.09e+003 hr

    Click to predict properties on the Chemicalize site


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