ChemSpider 2D Image | 1-(3,5-Dimethoxyphenyl)-2-(6-{[(4-methylphenyl)sulfanyl]methyl}-4-oxo-1,4-dihydro-2-pyrimidinyl)guanidine | C21H23N5O3S

1-(3,5-Dimethoxyphenyl)-2-(6-{[(4-methylphenyl)sulfanyl]methyl}-4-oxo-1,4-dihydro-2-pyrimidinyl)guanidine

  • Molecular FormulaC21H23N5O3S
  • Average mass425.504 Da
  • Monoisotopic mass425.152161 Da
  • ChemSpider ID1428982

More details:






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

1-(3,5-Dimethoxyphenyl)-2-(6-{[(4-methylphenyl)sulfanyl]methyl}-4-oxo-1,4-dihydro-2-pyrimidinyl)guanidin [German] [ACD/IUPAC Name]
1-(3,5-Dimethoxyphenyl)-2-(6-{[(4-methylphenyl)sulfanyl]methyl}-4-oxo-1,4-dihydro-2-pyrimidinyl)guanidine [ACD/IUPAC Name]
1-(3,5-Diméthoxyphényl)-2-(6-{[(4-méthylphényl)sulfanyl]méthyl}-4-oxo-1,4-dihydro-2-pyrimidinyl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[1,4-dihydro-6-[[(4-methylphenyl)thio]methyl]-4-oxo-2-pyrimidinyl]-N-(3,5-dimethoxyphenyl)- [ACD/Index Name]
Guanidine, N-[1,4-dihydro-6-[[(4-methylphenyl)thio]methyl]-4-oxo-2-pyrimidinyl]-N''-(3,5-dimethoxyphenyl)-
1-(3,5-dimethoxyphenyl)-2-[6-[(4-methylphenyl)sulfanylmethyl]-4-oxo-1H-pyrimidin-2-yl]guanidine
2-(3,5-dimethoxyphenyl)-1-(6-{[(4-methylphenyl)sulfanyl]methyl}-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine
2-{[(1E)-1-amino-2-(3,5-dimethoxyphenyl)-2-azavinyl]amino}-6-[(4-methylphenylthio)methyl]hydropyrimidin-4-one
511514-19-5 [RN]
c21h23n5o3s
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 599.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.5±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 116.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 54.60
ACD/KOC (pH 5.5): 570.71
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 3.78
ACD/KOC (pH 7.4): 39.51
Polar Surface Area: 136 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 322.7±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-016  (Modified Grain method)
    Subcooled liquid VP: 6.34E-013 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):  12.23
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.788E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -21.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6297
   Biowin2 (Non-Linear Model)     :   0.5332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9328  (months      )
   Biowin4 (Primary Survey Model) :   3.2112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1656
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3322
 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):  8.45E-011 Pa (6.34E-013 mm Hg)
  Log Koa (Koawin est  ): 24.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E+004 
       Octanol/air (Koa) model:  8.51E+011 
   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 = 311.3294 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.736 Min
   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    :  5.541E+005
      Log Koc:  5.744 

 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 = 1.319 (BCF = 20.86)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.108E+020  hours   (1.712E+019 days)
    Half-Life from Model Lake : 4.481E+021  hours   (1.867E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       5.04e-011       0.797        1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr




                    

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