ChemSpider 2D Image | N-{2-[(3-Chlorophenyl)amino]-1,1,1,3,3,3-hexafluoro-2-propanyl}benzamide | C16H11ClF6N2O

N-{2-[(3-Chlorophenyl)amino]-1,1,1,3,3,3-hexafluoro-2-propanyl}benzamide

  • Molecular FormulaC16H11ClF6N2O
  • Average mass396.715 Da
  • Monoisotopic mass396.046417 Da
  • ChemSpider ID2095771

More details:

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

Benzamide, N-[1-[(3-chlorophenyl)amino]-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]- [ACD/Index Name]
N-{2-[(3-Chlorophenyl)amino]-1,1,1,3,3,3-hexafluoro-2-propanyl}benzamide [ACD/IUPAC Name]
N-{2-[(3-Chlorophényl)amino]-1,1,1,3,3,3-hexafluoro-2-propanyl}benzamide [French] [ACD/IUPAC Name]
N-{2-[(3-Chlorphenyl)amino]-1,1,1,3,3,3-hexafluor-2-propanyl}benzamid [German] [ACD/IUPAC Name]
N1-[1-(3-chloroanilino)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]benzamide

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

ZINC03138045 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 456.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.0±28.7 °C
Index of Refraction: 1.532
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.30
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 28674.65
ACD/KOC (pH 5.5): 53983.22
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 28622.05
ACD/KOC (pH 7.4): 53884.21
Polar Surface Area: 41 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 271.4±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.1573
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.673E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -6.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7440
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7107  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5097  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2471
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3868
 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):  0.000261 Pa (1.96E-006 mm Hg)
  Log Koa (Koawin est  ): 11.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.0953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.293 
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7857 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.727E+004
      Log Koc:  4.758 

 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 = 3.186 (BCF = 1534)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.649E+005  hours   (6873 days)
    Half-Life from Model Lake :   1.8E+006  hours   (7.498E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0118          8.08         1000       
   Water     3.1             4.32e+003    1000       
   Soil      80.1            8.64e+003    1000       
   Sediment  16.8            3.89e+004    0          
     Persistence Time: 8.48e+003 hr

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