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Search term: MF = 'C_{13}H_{14}FN_{3}O'
ChemSpider 2D Image | 2-[(4-Fluorophenyl)amino]-6-propyl-4(1H)-pyrimidinone | C13H14FN3O

2-[(4-Fluorophenyl)amino]-6-propyl-4(1H)-pyrimidinone

  • Molecular FormulaC13H14FN3O
  • Average mass247.268 Da
  • Monoisotopic mass247.112091 Da
  • ChemSpider ID1170175

More details:

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

2-[(4-Fluorophenyl)amino]-6-propyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(4-Fluorophényl)amino]-6-propyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-[(4-Fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
2-[(4-Fluorphenyl)amino]-6-propyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[(4-fluorophenyl)amino]-6-propyl- [ACD/Index Name]
4(3H)-pyrimidinone, 2-[(4-fluorophenyl)amino]-6-propyl-
2-(4-fluoroanilino)-6-propyl-1H-pyrimidin-4-one
2-(4-Fluoro-phenylamino)-6-propyl-pyrimidin-4-ol
2-[(4-fluorophenyl)amino]-6-propyl-3-hydropyrimidin-4-one
2-[(4-fluorophenyl)amino]-6-propyl-4(3H)-pyrimidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01281451 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 357.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.7±28.4 °C
Index of Refraction: 1.591
Molar Refractivity: 67.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.63
ACD/KOC (pH 5.5): 364.59
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.41
ACD/KOC (pH 7.4): 361.51
Polar Surface Area: 53 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 41.8±7.0 dyne/cm
Molar Volume: 198.3±7.0 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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.91E-007 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):  337.9
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5089.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.840E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4139
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1108  (months      )
   Biowin4 (Primary Survey Model) :   3.3961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0255
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0754
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 13.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  8.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.1125 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.308 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.212E+004
      Log Koc:  4.083 

 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 = 0.977 (BCF = 9.489)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.525E+009  hours   (3.552E+008 days)
    Half-Life from Model Lake :   9.3E+010  hours   (3.875E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       5.03e-006       2.36         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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