Found 195 results

Search term: MF = 'C_{20}H_{17}F_{3}N_{6}O_{2}'
ChemSpider 2D Image | N-(2-Amino-5-pyrimidinyl)-2-methyl-5-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)benzamide | C20H17F3N6O2

N-(2-Amino-5-pyrimidinyl)-2-methyl-5-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)benzamide

  • Molecular FormulaC20H17F3N6O2
  • Average mass430.383 Da
  • Monoisotopic mass430.136505 Da
  • ChemSpider ID17275808

More details:

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

Benzamide, N-(2-amino-5-pyrimidinyl)-2-methyl-5-[[[[3-(trifluoromethyl)phenyl]amino]carbonyl]amino]- [ACD/Index Name]
N-(2-Amino-5-pyrimidinyl)-2-methyl-5-({[3-(trifluormethyl)phenyl]carbamoyl}amino)benzamid [German] [ACD/IUPAC Name]
N-(2-Amino-5-pyrimidinyl)-2-methyl-5-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)benzamide [ACD/IUPAC Name]
N-(2-Amino-5-pyrimidinyl)-2-méthyl-5-({[3-(trifluorométhyl)phényl]carbamoyl}amino)benzamide [French] [ACD/IUPAC Name]
Aminopyrimidine amide urea, 23a
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL271375/
N-(2-amino-5-pyrimidinyl)-2-methyl-5-((((3-(trifluoromethyl)phenyl)amino)carbonyl)amino)benzamide
N-(2-aminopyrimidin-5-yl)-2-methyl-5-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)benzamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.64
ACD/KOC (pH 5.5): 1028.41
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.09
ACD/KOC (pH 7.4): 1032.52
Polar Surface Area: 122 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 287.2±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-014  (Modified Grain method)
    Subcooled liquid VP: 7.01E-012 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):  0.9959
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011281 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.539E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -17.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0533
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4711  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4318
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2403
 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):  9.35E-010 Pa (7.01E-012 mm Hg)
  Log Koa (Koawin est  ): 21.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E+003 
       Octanol/air (Koa) model:  2.65E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0323 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.383E+004
      Log Koc:  4.529 

 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 = 2.274 (BCF = 187.9)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.406E+015  hours   (3.086E+014 days)
    Half-Life from Model Lake :  8.08E+016  hours   (3.366E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       6.97e-008       8.27         1000       
   Water     4.21            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.24            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

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