ChemSpider 2D Image | 1-methyl-2-oxo-2-phenylethyl 5-(2-methoxyanilino)-5-oxopentanoate | C21H23NO5

1-methyl-2-oxo-2-phenylethyl 5-(2-methoxyanilino)-5-oxopentanoate

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID2176696

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

1-methyl-2-oxo-2-phenylethyl 5-(2-methoxyanilino)-5-oxopentanoate
1-Oxo-1-phenyl-2-propanyl 5-[(2-methoxyphenyl)amino]-5-oxopentanoate [ACD/IUPAC Name]
1-Oxo-1-phenyl-2-propanyl-5-[(2-methoxyphenyl)amino]-5-oxopentanoat [German] [ACD/IUPAC Name]
5-[(2-Méthoxyphényl)amino]-5-oxopentanoate de 1-oxo-1-phényl-2-propanyle [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[(2-methoxyphenyl)amino]-5-oxo-, 1-methyl-2-oxo-2-phenylethyl ester [ACD/Index Name]
(1-oxo-1-phenylpropan-2-yl) 5-(2-methoxyanilino)-5-oxopentanoate
1-methyl-2-oxo-2-phenylethyl 5-[(2-methoxyphenyl)amino]-5-oxopentanoate
1-OXO-1-PHENYLPROPAN-2-YL 4-[(2-METHOXYPHENYL)CARBAMOYL]BUTANOATE
1-oxo-1-phenylpropan-2-yl 5-((2-methoxyphenyl)amino)-5-oxopentanoate
1-oxo-1-phenylpropan-2-yl 5-[(2-methoxyphenyl)amino]-5-oxopentanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15435914 [DBID]
BAS 02800772 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 558.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.5±25.9 °C
Index of Refraction: 1.573
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.07
ACD/KOC (pH 5.5): 1363.34
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.09
ACD/KOC (pH 7.4): 1363.50
Polar Surface Area: 82 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 308.8±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-011  (Modified Grain method)
    Subcooled liquid VP: 6.28E-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):  42.23
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.295E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -13.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2228
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8089  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5688
   Biowin6 (MITI Non-Linear Model):   0.4153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6615
 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):  8.37E-007 Pa (6.28E-009 mm Hg)
  Log Koa (Koawin est  ): 15.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58 
       Octanol/air (Koa) model:  785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4128 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  564.5
      Log Koc:  2.752 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.755E+001  L/mol-sec
  Kb Half-Life at pH 8:      10.972  hours  
  Kb Half-Life at pH 7:       4.572  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.307 (BCF = 2.028)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.861E+011  hours   (2.442E+010 days)
    Half-Life from Model Lake : 6.394E+012  hours   (2.664E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       3.41e-006       11.5         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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