ChemSpider 2D Image | N-(4-{[5-Cyano-6-methyl-2-(trifluoromethyl)-4-pyrimidinyl]amino}phenyl)acetamide | C15H12F3N5O

N-(4-{[5-Cyano-6-methyl-2-(trifluoromethyl)-4-pyrimidinyl]amino}phenyl)acetamide

  • Molecular FormulaC15H12F3N5O
  • Average mass335.284 Da
  • Monoisotopic mass335.099396 Da
  • ChemSpider ID763163

More details:

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

Acetamide, N-[4-[[5-cyano-6-methyl-2-(trifluoromethyl)-4-pyrimidinyl]amino]phenyl]- [ACD/Index Name]
N-(4-{[5-Cyan-6-methyl-2-(trifluormethyl)-4-pyrimidinyl]amino}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[5-Cyano-6-methyl-2-(trifluoromethyl)-4-pyrimidinyl]amino}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[5-Cyano-6-méthyl-2-(trifluorométhyl)-4-pyrimidinyl]amino}phényl)acétamide [French] [ACD/IUPAC Name]

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

ZINC00442074 [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: 1.569
Molar Refractivity: 77.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.10
ACD/KOC (pH 5.5): 141.52
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.10
ACD/KOC (pH 7.4): 141.53
Polar Surface Area: 91 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 237.6±5.0 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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-010  (Modified Grain method)
    Subcooled liquid VP: 6.77E-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):  145
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  226.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.541E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -14.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4056
   Biowin2 (Non-Linear Model)     :   0.1952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5989  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0529  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1179
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8427
 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):  9.03E-006 Pa (6.77E-008 mm Hg)
  Log Koa (Koawin est  ): 16.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  4.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1094 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2014
      Log Koc:  3.304 

 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 = 0.611 (BCF = 4.085)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.775E+013  hours   (7.396E+011 days)
    Half-Life from Model Lake : 1.936E+014  hours   (8.068E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       6.56e-009       3.29         1000       
   Water     31.9            4.32e+003    1000       
   Soil      68              8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 2.35e+003 hr

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