ChemSpider 2D Image | O1-{[5-(4-chlorophenyl)-3-methylisoxazol-4-yl]carbonyl}-4-(trifluoromethyl)benzene-1-carbohydroximamide | C19H13ClF3N3O3

O1-{[5-(4-chlorophenyl)-3-methylisoxazol-4-yl]carbonyl}-4-(trifluoromethyl)benzene-1-carbohydroximamide

  • Molecular FormulaC19H13ClF3N3O3
  • Average mass423.773 Da
  • Monoisotopic mass423.059753 Da
  • ChemSpider ID2025610

More details:

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

Benzenecarboximidamide, N'-[[[5-(4-chlorophenyl)-3-methyl-4-isoxazolyl]carbonyl]oxy]-4-(trifluoromethyl)- [ACD/Index Name]
N'-({[5-(4-Chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbonyl}oxy)-4-(trifluoromethyl)benzenecarboximidamide [ACD/IUPAC Name]
N'-({[5-(4-Chlorophényl)-3-méthyl-1,2-oxazol-4-yl]carbonyl}oxy)-4-(trifluorométhyl)benzènecarboximidamide [French] [ACD/IUPAC Name]
N'-({[5-(4-Chlorphenyl)-3-methyl-1,2-oxazol-4-yl]carbonyl}oxy)-4-(trifluormethyl)benzolcarboximidamid [German] [ACD/IUPAC Name]
O1-{[5-(4-chlorophenyl)-3-methylisoxazol-4-yl]carbonyl}-4-(trifluoromethyl)benzene-1-carbohydroximamide
[[AMINO-[4-(TRIFLUOROMETHYL)PHENYL]METHYLIDENE]AMINO]-5-(4-CHLOROPHENYL)-3-METHYL-1,2-OXAZOLE-4-CARBOXYLATE
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4527949/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 552.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.0±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 98.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1155.17
ACD/KOC (pH 5.5): 5418.03
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1155.18
ACD/KOC (pH 7.4): 5418.05
Polar Surface Area: 91 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 291.7±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 7.96E-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):  0.8743
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.505E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1024
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4683  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7281  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3831
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7014
 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):  1.06E-005 Pa (7.96E-008 mm Hg)
  Log Koa (Koawin est  ): 13.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  21.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0885 E-12 cm3/molecule-sec
      Half-Life =     0.965 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.668E+006
      Log Koc:  6.564 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.362 (BCF = 230.3)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.431E+008  hours   (1.846E+007 days)
    Half-Life from Model Lake : 4.834E+009  hours   (2.014E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       7.31e-005       23.2         1000       
   Water     4.07            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

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