ChemSpider 2D Image | Methyl {2-[N''-benzoyl-N'-(2-methylphenyl)carbamimidamido]-6-oxo-3,6-dihydropyrimidin-4-yl}acetate | C22H21N5O4

Methyl {2-[N''-benzoyl-N'-(2-methylphenyl)carbamimidamido]-6-oxo-3,6-dihydropyrimidin-4-yl}acetate

  • Molecular FormulaC22H21N5O4
  • Average mass419.433 Da
  • Monoisotopic mass419.159363 Da
  • ChemSpider ID2221006

More details:

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

[2-({(Benzoylamino)[(2-méthylphényl)amino]méthylène}amino)-6-oxo-1,6-dihydro-4-pyrimidinyl]acétate de méthyle [French] [ACD/IUPAC Name]
4-Pyrimidineacetic acid, 2-[[(E)-(benzoylimino)[(2-methylphenyl)amino]methyl]amino]-3,6-dihydro-6-oxo-, methyl ester [ACD/Index Name]
Methyl [2-({(benzoylamino)[(2-methylphenyl)amino]methylene}amino)-6-oxo-1,6-dihydro-4-pyrimidinyl]acetate [ACD/IUPAC Name]
Methyl {2-[N''-benzoyl-N'-(2-methylphenyl)carbamimidamido]-6-oxo-3,6-dihydropyrimidin-4-yl}acetate
Methyl-[2-({(benzoylamino)[(2-methylphenyl)amino]methylen}amino)-6-oxo-1,6-dihydro-4-pyrimidinyl]acetat [German] [ACD/IUPAC Name]
[2-(N'-Benzoyl-N''-o-tolyl-guanidino)-6-oxo-3,6-dihydro-pyrimidin-4-yl]-acetic acid methyl ester
667431-03-0 [RN]
AC1MH8J9
AKOS003985614
CHEMBL1483977
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42226296 [DBID]
MLS000049153 [DBID]
SMR000074853 [DBID]
ZINC04457405 [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: 574.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.2±32.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.46
    ACD/KOC (pH 5.5): 644.25
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 23.09
    ACD/KOC (pH 7.4): 250.20
    Polar Surface Area: 121 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 321.1±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-016  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  60.7
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.064E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -19.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6710
   Biowin2 (Non-Linear Model)     :   0.8322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2247  (months      )
   Biowin4 (Primary Survey Model) :   3.2995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1782
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4094
 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):  3.77E-011 Pa (2.83E-013 mm Hg)
  Log Koa (Koawin est  ): 21.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+004 
       Octanol/air (Koa) model:  4.46E+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 = 198.9622 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 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    :  7.248E+005
      Log Koc:  5.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.083E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.520  days   
  Kb Half-Life at pH 7:       1.055  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.726 (BCF = 5.325)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+018  hours   (5.237E+016 days)
    Half-Life from Model Lake : 1.371E+019  hours   (5.713E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       5.35e-008       1.22         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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