ChemSpider 2D Image | 2-[(2,4-dichlorophenyl)amino]-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide | C18H17Cl2F3N4O2

2-[(2,4-dichlorophenyl)amino]-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

  • Molecular FormulaC18H17Cl2F3N4O2
  • Average mass449.254 Da
  • Monoisotopic mass448.068054 Da
  • ChemSpider ID8428629

More details:

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

2-[(2,4-dichlorophenyl)amino]-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
2-((2,4-dichlorphenyl)amino)-N-((tetrahydro-2H-pyran-4-yl)methyl)-4-(trifluoromethyl)-5-pyrimidinecarboxamide
2-[(2,4-dichlorophenyl)amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
2-[(2,4-Dichlorophenyl)amino]-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-(trifluoromethyl)-5-pyrimidinecarboxamide [ACD/IUPAC Name]
2-[(2,4-Dichlorophényl)amino]-N-(tétrahydro-2H-pyran-4-ylméthyl)-4-(trifluorométhyl)-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
2-[(2,4-dichlorophenyl)amino]-N-[(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
2-[(2,4-dichlorophenyl)amino]-N-[(tetrahydro-2H-pyran-4-yl)methyl]-4-(trifluoromethyl)-5-pyrimidinecarboxamide
2-[(2,4-Dichlorphenyl)amino]-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-(trifluormethyl)-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxamide, 2-[(2,4-dichlorophenyl)amino]-N-[(tetrahydro-2H-pyran-4-yl)methyl]-4-(trifluoromethyl)- [ACD/Index Name]
666260-75-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.571
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 707.64
    ACD/KOC (pH 5.5): 3815.01
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 707.63
    ACD/KOC (pH 7.4): 3814.96
    Polar Surface Area: 76 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 313.2±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-011  (Modified Grain method)
    Subcooled liquid VP: 2.42E-009 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):  0.3074
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.769E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -12.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7226
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0824  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6818  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4159
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8677
 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):  3.23E-007 Pa (2.42E-009 mm Hg)
  Log Koa (Koawin est  ): 16.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3 
       Octanol/air (Koa) model:  7.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9029 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3950
      Log Koc:  3.597 

 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 = 2.627 (BCF = 423.9)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.091E+010  hours   (2.955E+009 days)
    Half-Life from Model Lake : 7.736E+011  hours   (3.223E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       1.6e-005        5.98         1000       
   Water     3.75            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  3.67            3.89e+004    0          
     Persistence Time: 8.39e+003 hr

    Click to predict properties on the Chemicalize site


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