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

More details:

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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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