ChemSpider 2D Image | 3-(3-Fluorophenyl)-1-methyl-2,5-pyrrolidinedione | C11H10FNO2

3-(3-Fluorophenyl)-1-methyl-2,5-pyrrolidinedione

  • Molecular FormulaC11H10FNO2
  • Average mass207.201 Da
  • Monoisotopic mass207.069550 Da
  • ChemSpider ID143012

More details:

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

2,5-Pyrrolidinedione, 3-(3-fluorophenyl)-1-methyl- [ACD/Index Name]
3-(3-Fluorophenyl)-1-methyl-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(3-Fluorophényl)-1-méthyl-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(3-Fluorphenyl)-1-methyl-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2-(4-fluorophenyl)-N-methylsuccinimide
2-(m-Fluorophenyl)-N-methylsuccinimide
2,5-Pyrrolidinedione, 3-(3-fluorophenyl)-1-methyl- (9CI)
3-(3-FLUOROPHENYL)-1-METHYLPYRROLIDINE-2,5-DIONE
5-21-11-00193 [Beilstein]
60050-33-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1532412 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 344.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.2±27.9 °C
Index of Refraction: 1.551
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 49.07
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 49.07
Polar Surface Area: 37 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 161.2±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  3833
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3833.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.403E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -6.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1064
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1563
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1734
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 7.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  1.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.00142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7323 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  444.6
      Log Koc:  2.648 

 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 = 0.220 (BCF = 1.66)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.608E+005  hours   (6702 days)
    Half-Life from Model Lake : 1.755E+006  hours   (7.311E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0635          9.6          1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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