ChemSpider 2D Image | 1-(2-Methoxyphenyl)-3-(4-{[(4-methylphenyl)sulfanyl]methyl}-6-oxo-1,6-dihydro-2-pyrimidinyl)guanidine | C20H21N5O2S

1-(2-Methoxyphenyl)-3-(4-{[(4-methylphenyl)sulfanyl]methyl}-6-oxo-1,6-dihydro-2-pyrimidinyl)guanidine

  • Molecular FormulaC20H21N5O2S
  • Average mass395.478 Da
  • Monoisotopic mass395.141602 Da
  • ChemSpider ID575339

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

1-(2-Methoxyphenyl)-3-(4-{[(4-methylphenyl)sulfanyl]methyl}-6-oxo-1,6-dihydro-2-pyrimidinyl)guanidin [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-3-(4-{[(4-methylphenyl)sulfanyl]methyl}-6-oxo-1,6-dihydro-2-pyrimidinyl)guanidine [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-3-(4-{[(4-méthylphényl)sulfanyl]méthyl}-6-oxo-1,6-dihydro-2-pyrimidinyl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[1,4-dihydro-6-[[(4-methylphenyl)thio]methyl]-4-oxo-2-pyrimidinyl]-N-(2-methoxyphenyl)- [ACD/Index Name]
Guanidine, N-[1,4-dihydro-6-[[(4-methylphenyl)thio]methyl]-4-oxo-2-pyrimidinyl]-N''-(2-methoxyphenyl)-
1-(2-methoxyphenyl)-2-[6-[(4-methylphenyl)sulfanylmethyl]-4-oxo-1H-pyrimidin-2-yl]guanidine
2-(2-methoxyphenyl)-1-(6-{[(4-methylphenyl)sulfanyl]methyl}-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine
2-[4-keto-6-[(p-tolylthio)methyl]-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
2-{[(1E)-1-amino-2-(2-methoxyphenyl)-2-azavinyl]amino}-6-[(4-methylphenylthio)methyl]hydropyrimidin-4-one
511514-21-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000078736 [DBID]
SMR000034813 [DBID]
ZINC04678785 [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: 572.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.2±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 110.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 40.26
    ACD/KOC (pH 5.5): 462.41
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 3.03
    ACD/KOC (pH 7.4): 34.74
    Polar Surface Area: 126 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 301.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-015  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  22.05
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.425E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -20.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5121
   Biowin2 (Non-Linear Model)     :   0.1559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0573  (months      )
   Biowin4 (Primary Survey Model) :   3.1774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2637
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5260
 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):  3.6E-010 Pa (2.7E-012 mm Hg)
  Log Koa (Koawin est  ): 23.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+003 
       Octanol/air (Koa) model:  4.19E+010 
   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 = 162.8092 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.947E+005
      Log Koc:  5.900 

 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 = 1.257 (BCF = 18.07)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.343E+019  hours   (9.761E+017 days)
    Half-Life from Model Lake : 2.556E+020  hours   (1.065E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.92e-010       1.48         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


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