ChemSpider 2D Image | N-[2-Chloro-5-(trifluoromethyl)phenyl]-N~2~-phenylalaninamide | C16H14ClF3N2O

N-[2-Chloro-5-(trifluoromethyl)phenyl]-N2-phenylalaninamide

  • Molecular FormulaC16H14ClF3N2O
  • Average mass342.743 Da
  • Monoisotopic mass342.074677 Da
  • ChemSpider ID3361499

More details:

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

N-[2-Chlor-5-(trifluormethyl)phenyl]-N2-phenylalaninamid [German] [ACD/IUPAC Name]
N-[2-Chloro-5-(trifluoromethyl)phenyl]-N2-phenylalaninamide [ACD/IUPAC Name]
N-[2-Chloro-5-(trifluorométhyl)phényl]-N2-phénylalaninamide [French] [ACD/IUPAC Name]
Propanamide, N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(phenylamino)- [ACD/Index Name]
GNF-PF-3153

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

Enamine_005421 [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: 482.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.5±28.7 °C
Index of Refraction: 1.592
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1008.92
ACD/KOC (pH 5.5): 4913.26
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1012.05
ACD/KOC (pH 7.4): 4928.52
Polar Surface Area: 41 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 248.7±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-008  (Modified Grain method)
    Subcooled liquid VP: 9.47E-007 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):  4.279
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.192E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -8.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0140
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5550  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0154  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2648
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2026
 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):  0.000126 Pa (9.47E-007 mm Hg)
  Log Koa (Koawin est  ): 12.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.462 
       Mackay model           :  0.655 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2685 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.341E+004
      Log Koc:  4.638 

 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 = 2.189 (BCF = 154.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.813E+007  hours   (7.552E+005 days)
    Half-Life from Model Lake : 1.977E+008  hours   (8.239E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.000222        4.48         1000       
   Water     4.36            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.951           3.89e+004    0          
     Persistence Time: 7.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement