ChemSpider 2D Image | 4-Acetamidophenyl [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate | C23H22N2O4

4-Acetamidophenyl [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate

  • Molecular FormulaC23H22N2O4
  • Average mass390.432 Da
  • Monoisotopic mass390.157959 Da
  • ChemSpider ID118056

More details:

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

[1-Méthyl-5-(4-méthylbenzoyl)-1H-pyrrol-2-yl]acétate de 4-acétamidophényle [French] [ACD/IUPAC Name]
1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-, 4-(acetylamino)phenyl ester [ACD/Index Name]
279-924-3 [EINECS]
4-(acetylamino)phenyl 1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetate
4-Acetamidophenyl [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate [ACD/IUPAC Name]
4-Acetamidophenyl-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetat [German] [ACD/IUPAC Name]
82239-77-8 [RN]
4-Acetamidophenyl 2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetate
4-ACETAMIDOPHENYL 2-[1-METHYL-5-(4-METHYLBENZOYL)PYRROL-2-YL]ACETATE
86944-17-4 [RN]

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

AU 8001 [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: 648.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 346.0±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 111.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.54
ACD/KOC (pH 5.5): 1029.67
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.54
ACD/KOC (pH 7.4): 1029.67
Polar Surface Area: 77 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 328.3±7.0 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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-012  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  3.334
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.450E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -14.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0622
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2074
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5588
 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):  5.32E-008 Pa (3.99E-010 mm Hg)
  Log Koa (Koawin est  ): 17.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.4 
       Octanol/air (Koa) model:  2.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.7470 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6790
      Log Koc:  3.832 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.189E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.664  days   
  Kb Half-Life at pH 7:      36.642  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.185 (BCF = 15.31)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+013  hours   (5.625E+011 days)
    Half-Life from Model Lake : 1.473E+014  hours   (6.136E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       2.33e-006       1.42         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.92            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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