ChemSpider 2D Image | 4-(4-Chlorophenyl)-1-(4-methoxybenzoyl)-2-pyrrolidinone | C18H16ClNO3

4-(4-Chlorophenyl)-1-(4-methoxybenzoyl)-2-pyrrolidinone

  • Molecular FormulaC18H16ClNO3
  • Average mass329.777 Da
  • Monoisotopic mass329.081879 Da
  • ChemSpider ID2119863

More details:

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

2-Pyrrolidinone, 4-(4-chlorophenyl)-1-(4-methoxybenzoyl)- [ACD/Index Name]
4-(4-Chlorophenyl)-1-(4-methoxybenzoyl)-2-pyrrolidinone [ACD/IUPAC Name]
4-(4-Chlorophényl)-1-(4-méthoxybenzoyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-(4-Chloro-phenyl)-1-(4-methoxy-benzoyl)-pyrrolidin-2-one
4-(4-Chlorphenyl)-1-(4-methoxybenzoyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
137427-79-3 [RN]
4-(4-CHLOROPHENYL)-1-(4-METHOXYBENZOYL)-2-PYRROLIDIN-1-YLNE
4-(4-CHLOROPHENYL)-1-(4-METHOXYBENZOYL)PYRROLIDIN-2-ONE

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

BAS 01124549 [DBID]
BIM-0019092.P001 [DBID]
CBMicro_019119 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 516.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 266.1±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.55
ACD/KOC (pH 5.5): 1205.70
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.55
ACD/KOC (pH 7.4): 1205.70
Polar Surface Area: 47 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 253.4±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  6.507
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -8.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5947
   Biowin2 (Non-Linear Model)     :   0.2964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1308  (months      )
   Biowin4 (Primary Survey Model) :   3.2152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0283
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5526
 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):  2.99E-006 Pa (2.24E-008 mm Hg)
  Log Koa (Koawin est  ): 12.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6050 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5447
      Log Koc:  3.736 

 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 = 2.095 (BCF = 124.5)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.057E+007  hours   (8.569E+005 days)
    Half-Life from Model Lake : 2.244E+008  hours   (9.348E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.0124          5.51         1000       
   Water     9.41            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.12            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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