ChemSpider 2D Image | 2-(3-methoxyphenyl)-2-oxoethyl 4-[(2,5-dimethylphenyl)carbamoyl]butanoate | C22H25NO5

2-(3-methoxyphenyl)-2-oxoethyl 4-[(2,5-dimethylphenyl)carbamoyl]butanoate

  • Molecular FormulaC22H25NO5
  • Average mass383.438 Da
  • Monoisotopic mass383.173279 Da
  • ChemSpider ID1454681

More details:

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

2-(3-methoxyphenyl)-2-oxoethyl 4-[(2,5-dimethylphenyl)carbamoyl]butanoate
2-(3-Methoxyphenyl)-2-oxoethyl 5-[(2,5-dimethylphenyl)amino]-5-oxopentanoate [ACD/IUPAC Name]
2-(3-Methoxyphenyl)-2-oxoethyl-5-[(2,5-dimethylphenyl)amino]-5-oxopentanoat [German] [ACD/IUPAC Name]
5-[(2,5-Diméthylphényl)amino]-5-oxopentanoate de 2-(3-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[(2,5-dimethylphenyl)amino]-5-oxo-, 2-(3-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(3-methoxyphenyl)-2-oxoethyl] 5-(2,5-dimethylanilino)-5-oxopentanoate
2-(3-methoxyphenyl)-2-oxoethyl 5-((2,5-dimethylphenyl)amino)-5-oxopentanoate
356090-14-7 [RN]
4-(2,5-Dimethyl-phenylcarbamoyl)-butyric acid 2-(3-methoxy-phenyl)-2-oxo-ethyl ester

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

ZINC02257221 [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: 570.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.9±30.1 °C
    Index of Refraction: 1.572
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 267.71
    ACD/KOC (pH 5.5): 1902.50
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 267.73
    ACD/KOC (pH 7.4): 1902.62
    Polar Surface Area: 82 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 324.5±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-011  (Modified Grain method)
    Subcooled liquid VP: 2.1E-009 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):  9.153
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.670E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -13.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1974
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.6467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6932
   Biowin6 (MITI Non-Linear Model):   0.5342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1610
 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):  2.8E-007 Pa (2.1E-009 mm Hg)
  Log Koa (Koawin est  ): 16.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  4.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7202 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  895.6
      Log Koc:  2.952 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.036E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.744  days   
  Kb Half-Life at pH 7:      77.443  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.828 (BCF = 6.734)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.514E+011  hours   (2.714E+010 days)
    Half-Life from Model Lake : 7.106E+012  hours   (2.961E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       5.77e-006       4.53         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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