ChemSpider 2D Image | 1-(4-ethoxyphenyl)-3-(4-hydroxy-6-methylpyrimidin-2-yl)guanidine | C14H17N5O2

1-(4-ethoxyphenyl)-3-(4-hydroxy-6-methylpyrimidin-2-yl)guanidine

  • Molecular FormulaC14H17N5O2
  • Average mass287.317 Da
  • Monoisotopic mass287.138214 Da
  • ChemSpider ID2161280

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

1-(4-Ethoxyphenyl)-2-(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)guanidin [German] [ACD/IUPAC Name]
1-(4-Ethoxyphenyl)-2-(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)guanidine [ACD/IUPAC Name]
1-(4-Éthoxyphényl)-2-(6-méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl)guanidine [French] [ACD/IUPAC Name]
1-(4-ethoxyphenyl)-3-(4-hydroxy-6-methylpyrimidin-2-yl)guanidine
131699-72-4 [RN]
Guanidine, N''-(1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)-N-(4-ethoxyphenyl)- [ACD/Index Name]
Guanidine, N-(4-ethoxyphenyl)-N'-(4-hydroxy-6-methyl-2-pyrimidinyl)-
N-(4-ethoxyphenyl)-N'-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine
1-(4-ethoxyphenyl)-2-(6-methyl-4-oxo-1H-pyrimidin-2-yl)guanidine
1-(4-Ethoxyphenyl)-3-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/14408076 [DBID]
BAS 01921889 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 461.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.1±29.3 °C
    Index of Refraction: 1.632
    Molar Refractivity: 78.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.59
    ACD/KOC (pH 5.5): 86.18
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.20
    ACD/KOC (pH 7.4): 28.74
    Polar Surface Area: 101 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 218.7±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  3502
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.094E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -17.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5089
   Biowin2 (Non-Linear Model)     :   0.3252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0158
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1479
 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):  4.12E-007 Pa (3.09E-009 mm Hg)
  Log Koa (Koawin est  ): 18.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28 
       Octanol/air (Koa) model:  1.12E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.4579 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.141E+004
      Log Koc:  4.057 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.544E+016  hours   (1.477E+015 days)
    Half-Life from Model Lake : 3.867E+017  hours   (1.611E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.64e-010       1.64         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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