ChemSpider 2D Image | 2-[(3-Bromophenyl)amino]-N-cyclopentyl-4-(trifluoromethyl)-5-pyrimidinecarboxamide | C17H16BrF3N4O

2-[(3-Bromophenyl)amino]-N-cyclopentyl-4-(trifluoromethyl)-5-pyrimidinecarboxamide

  • Molecular FormulaC17H16BrF3N4O
  • Average mass429.234 Da
  • Monoisotopic mass428.045959 Da
  • ChemSpider ID8269662

More details:

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

2-[(3-Bromophenyl)amino]-N-cyclopentyl-4-(trifluoromethyl)-5-pyrimidinecarboxamide [ACD/IUPAC Name]
2-[(3-Bromophényl)amino]-N-cyclopentyl-4-(trifluorométhyl)-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
2-[(3-Bromphenyl)amino]-N-cyclopentyl-4-(trifluormethyl)-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxamide, 2-[(3-bromophenyl)amino]-N-cyclopentyl-4-(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 92.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 682.29
ACD/KOC (pH 5.5): 3716.71
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 682.29
ACD/KOC (pH 7.4): 3716.67
Polar Surface Area: 67 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 271.9±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.1222
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.626E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -9.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1112
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4125  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2446
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9274
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 14.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  60.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6080 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2589
      Log Koc:  3.413 

 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 = 3.102 (BCF = 1265)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+008  hours   (5.85E+006 days)
    Half-Life from Model Lake : 1.532E+009  hours   (6.382E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.00086         2.48         1000       
   Water     3.07            4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  13              3.89e+004    0          
     Persistence Time: 9.07e+003 hr

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