ChemSpider 2D Image | N-[4-Chloro-2-(trifluoromethyl)phenyl]-3-methylbutanamide | C12H13ClF3NO

N-[4-Chloro-2-(trifluoromethyl)phenyl]-3-methylbutanamide

  • Molecular FormulaC12H13ClF3NO
  • Average mass279.686 Da
  • Monoisotopic mass279.063782 Da
  • ChemSpider ID702201

More details:

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

Butanamide, N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl- [ACD/Index Name]
N-[4-Chlor-2-(trifluormethyl)phenyl]-3-methylbutanamid [German] [ACD/IUPAC Name]
N-[4-Chloro-2-(trifluoromethyl)phenyl]-3-methylbutanamide [ACD/IUPAC Name]
N-[4-Chloro-2-(trifluorométhyl)phényl]-3-méthylbutanamide [French] [ACD/IUPAC Name]
433965-54-9 [RN]
N-(4-Chloro-2-trifluoromethyl-phenyl)-3-methyl-butyramide

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

ZINC00310419 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 347.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 164.1±27.9 °C
    Index of Refraction: 1.502
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 303.64
    ACD/KOC (pH 5.5): 2081.99
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 303.64
    ACD/KOC (pH 7.4): 2081.99
    Polar Surface Area: 29 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 32.7±3.0 dyne/cm
    Molar Volume: 217.9±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-006  (Modified Grain method)
    Subcooled liquid VP: 9.58E-005 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):  15.15
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -5.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1217
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8073  (months      )
   Biowin4 (Primary Survey Model) :   3.2099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0892
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7194
 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):  0.0128 Pa (9.58E-005 mm Hg)
  Log Koa (Koawin est  ): 8.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  0.000224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00841 
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.0176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4909 E-12 cm3/molecule-sec
      Half-Life =     1.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2477
      Log Koc:  3.394 

 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 = 2.029 (BCF = 106.8)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+004  hours   (438.8 days)
    Half-Life from Model Lake :  1.15E+005  hours   (4792 days)

 Removal In Wastewater Treatment:
    Total removal:              13.98  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.245           27           1000       
   Water     11.4            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  1.08            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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