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Search term: CZWBCINOERZRBZ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-Amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-phenyl-1,2-dihydro-3H-pyrrol-3-one | C17H12ClF3N2O

5-Amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-phenyl-1,2-dihydro-3H-pyrrol-3-one

  • Molecular FormulaC17H12ClF3N2O
  • Average mass352.738 Da
  • Monoisotopic mass352.059021 Da
  • ChemSpider ID12196983

More details:

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

3H-Pyrrol-3-one, 5-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,2-dihydro-4-phenyl- [ACD/Index Name]
5-Amino-1-[2-chlor-5-(trifluormethyl)phenyl]-4-phenyl-1,2-dihydro-3H-pyrrol-3-on [German] [ACD/IUPAC Name]
5-Amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-phenyl-1,2-dihydro-3H-pyrrol-3-one [ACD/IUPAC Name]
5-Amino-1-[2-chloro-5-(trifluorométhyl)phényl]-4-phényl-1,2-dihydro-3H-pyrrol-3-one [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 447.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.4±28.7 °C
Index of Refraction: 1.596
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 197.97
ACD/KOC (pH 5.5): 1532.64
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.10
ACD/KOC (pH 7.4): 1533.61
Polar Surface Area: 46 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 247.0±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-008  (Modified Grain method)
    Subcooled liquid VP: 2.25E-006 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):  10.98
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.878 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.532E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -6.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0397
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4693  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6370  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1273
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5209
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 10.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.0175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  0.583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1911 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.042 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.688E+004
      Log Koc:  4.227 

 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 = 2.675 (BCF = 472.7)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+005  hours   (5554 days)
    Half-Life from Model Lake : 1.454E+006  hours   (6.059E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0127          4.15         1000       
   Water     4.42            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  5.01            3.89e+004    0          
     Persistence Time: 6.75e+003 hr

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