ChemSpider 2D Image | MFCD01325224 | C18H15F3N2O2

MFCD01325224

  • Molecular FormulaC18H15F3N2O2
  • Average mass348.319 Da
  • Monoisotopic mass348.108551 Da
  • ChemSpider ID2158756

More details:

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

2,5-Pyrrolidinedione, 3-[(4-methylphenyl)amino]-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-(4-TOLUIDINO)-1-(3-(TRIFLUOROMETHYL)PHENYL)-2,5-PYRROLIDINEDIONE
3-(4-toluidino)-1-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione
3-[(4-Methylphenyl)amino]-1-[3-(trifluormethyl)phenyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[(4-Methylphenyl)amino]-1-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[(4-Méthylphényl)amino]-1-[3-(trifluorométhyl)phényl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
MFCD01325224
3-(4-methylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
3-[(4-methylphenyl)amino]-1-[3-(trifluoromethyl)phenyl]azolidine-2,5-dione
3-[(4-methylphenyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0044353.P001 [DBID]
CBMicro_044465 [DBID]
EU-0003575 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 543.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.4±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.37
ACD/KOC (pH 5.5): 525.30
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.43
ACD/KOC (pH 7.4): 526.05
Polar Surface Area: 49 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 251.7±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-010  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  26.48
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.860E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -7.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1178
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7067  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8939  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2903
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6575
 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):  3.05E-006 Pa (2.29E-008 mm Hg)
  Log Koa (Koawin est  ): 10.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.00261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8306 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.429 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    :  2.234E+004
      Log Koc:  4.349 

 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 = 1.445 (BCF = 27.88)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.695E+005  hours   (3.206E+004 days)
    Half-Life from Model Lake : 8.395E+006  hours   (3.498E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.029           2.86         1000       
   Water     11              4.32e+003    1000       
   Soil      88.8            8.64e+003    1000       
   Sediment  0.185           3.89e+004    0          
     Persistence Time: 3.68e+003 hr

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