ChemSpider 2D Image | 1-(4,5-Dimethyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-3-(4-fluorophenyl)guanidine | C13H14FN5O

1-(4,5-Dimethyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-3-(4-fluorophenyl)guanidine

  • Molecular FormulaC13H14FN5O
  • Average mass275.282 Da
  • Monoisotopic mass275.118225 Da
  • ChemSpider ID2200298

More details:

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

1-(4,5-Dimethyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-3-(4-fluorophenyl)guanidine [ACD/IUPAC Name]
1-(4,5-Diméthyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-3-(4-fluorophényl)guanidine [French] [ACD/IUPAC Name]
1-(4,5-Dimethyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-3-(4-fluorphenyl)guanidin [German] [ACD/IUPAC Name]
Guanidine, N-(4-fluorophenyl)-N'-(4-hydroxy-5,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
1-(4-fluorophenyl)-3-(4-hydroxy-5,6-dimethylpyrimidin-2-yl)guanidine
2-({[(4-fluorophenyl)amino]iminomethyl}amino)-5,6-dimethylpyrimidin-4-ol
2-(5,6-dimethyl-4-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine
500106-77-4 [RN]
AC1MFWLV
N-(4-fluorophenyl)-N'-(4-hydroxy-5,6-dimethyl-2-pyrimidinyl)guanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04914341 [DBID]
EU-0049079 [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: 454.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 228.9±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 71.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): -0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.21
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.32
    Polar Surface Area: 94 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 199.0±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  2906
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6304e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -16.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4273
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0489  (months      )
   Biowin4 (Primary Survey Model) :   3.3556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2135
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0174
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 17.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  7.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.7706 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.375E+004
      Log Koc:  4.376 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.488E+015  hours   (6.198E+013 days)
    Half-Life from Model Lake : 1.623E+016  hours   (6.762E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.88e-010       1.35         1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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