ChemSpider 2D Image | 2-(5-Benzyl-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-1-(3-methylphenyl)guanidine | C20H21N5O

2-(5-Benzyl-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-1-(3-methylphenyl)guanidine

  • Molecular FormulaC20H21N5O
  • Average mass347.414 Da
  • Monoisotopic mass347.174622 Da
  • ChemSpider ID2218365

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

2-(5-Benzyl-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-1-(3-methylphenyl)guanidin [German] [ACD/IUPAC Name]
2-(5-Benzyl-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-1-(3-methylphenyl)guanidine [ACD/IUPAC Name]
2-(5-Benzyl-6-méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-1-(3-méthylphényl)guanidine [French] [ACD/IUPAC Name]
guanidine, N-[1,4-dihydro-6-methyl-4-oxo-5-(phenylmethyl)-2-pyrimidinyl]-N'-(3-methylphenyl)-
Guanidine, N''-[1,4-dihydro-6-methyl-4-oxo-5-(phenylmethyl)-2-pyrimidinyl]-N-(3-methylphenyl)- [ACD/Index Name]
guanidine, N-[1,6-dihydro-4-methyl-6-oxo-5-(phenylmethyl)-2-pyrimidinyl]-N'-(3-methylphenyl)-
1-(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-(3-methylphenyl)guanidine
1-(5-benzyl-6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-3-(3-methylphenyl)guanidine
1-[(2Z)-5-benzyl-4-hydroxy-6-methylpyrimidin-2(1H)-ylidene]-3-(3-methylphenyl)guanidine
2-({imino[(3-methylphenyl)amino]methyl}amino)-6-methyl-5-benzylhydropyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42032247 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 531.6±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.3±30.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 101.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.08
    ACD/KOC (pH 5.5): 1040.56
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 47.87
    ACD/KOC (pH 7.4): 429.11
    Polar Surface Area: 92 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 280.1±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) =  2.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  608.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  263.21  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.1E-013  (Modified Grain method)
        Subcooled liquid VP: 4.46E-011 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):  19.25
           log Kow used: 2.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  418.74 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.98E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.612E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.95  (KowWin est)
      Log Kaw used:  -17.691  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.641
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5858
       Biowin2 (Non-Linear Model)     :   0.2935
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1688  (months      )
       Biowin4 (Primary Survey Model) :   3.1059  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4190
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6556
     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):  5.95E-009 Pa (4.46E-011 mm Hg)
      Log Koa (Koawin est  ): 20.641
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  504 
           Octanol/air (Koa) model:  1.07E+008 
       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 = 224.5138 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.572 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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.001E+006
          Log Koc:  6.000 
    
     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 = 1.575 (BCF = 37.58)
           log Kow used: 2.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.98E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.191E+016  hours   (9.131E+014 days)
        Half-Life from Model Lake : 2.391E+017  hours   (9.961E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.29  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.17  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       9.21e-009       0.875        1000       
       Water     11              1.44e+003    1000       
       Soil      88.8            2.88e+003    1000       
       Sediment  0.244           1.3e+004     0          
         Persistence Time: 2.66e+003 hr
    
    
    
    
                        

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