ChemSpider 2D Image | 4-Methylphenyl 4-[(2,5-dimethoxyphenyl)amino]-4-oxobutanoate | C19H21NO5

4-Methylphenyl 4-[(2,5-dimethoxyphenyl)amino]-4-oxobutanoate

  • Molecular FormulaC19H21NO5
  • Average mass343.374 Da
  • Monoisotopic mass343.141968 Da
  • ChemSpider ID637562

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

4-[(2,5-Diméthoxyphényl)amino]-4-oxobutanoate de 4-méthylphényle [French] [ACD/IUPAC Name]
4-Methylphenyl 4-[(2,5-dimethoxyphenyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
4-Methylphenyl-4-[(2,5-dimethoxyphenyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 4-[(2,5-dimethoxyphenyl)amino]-4-oxo-, 4-methylphenyl ester [ACD/Index Name]
(4-methylphenyl) 4-(2,5-dimethoxyanilino)-4-oxobutanoate
431996-95-1 [RN]
4-methylphenyl 3-[N-(2,5-dimethoxyphenyl)carbamoyl]propanoate
4-methylphenyl 4-(2,5-dimethoxyanilino)-4-oxobutanoate
MFCD02813812
N-(2,5-Dimethoxy-phenyl)-succinamic acid p-tolyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00142169 [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: 531.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.2±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 94.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.48
    ACD/KOC (pH 5.5): 1205.24
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.49
    ACD/KOC (pH 7.4): 1205.30
    Polar Surface Area: 74 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 285.3±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-010  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  50.38
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.798E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -11.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2869
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8724  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7500
   Biowin6 (MITI Non-Linear Model):   0.6539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3509
 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):  4.03E-006 Pa (3.02E-008 mm Hg)
  Log Koa (Koawin est  ): 14.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  66.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9763 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  671.2
      Log Koc:  2.827 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.225E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.876  days   
  Kb Half-Life at pH 7:     248.761  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.220 (BCF = 16.6)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.903E+010  hours   (1.626E+009 days)
    Half-Life from Model Lake : 4.257E+011  hours   (1.774E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       9.67e-006       2.04         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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