ChemSpider 2D Image | Ethyl 3-{2-[N'-(3,4-dimethylphenyl)carbamimidamido]-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl}propanoate | C19H25N5O3

Ethyl 3-{2-[N'-(3,4-dimethylphenyl)carbamimidamido]-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl}propanoate

  • Molecular FormulaC19H25N5O3
  • Average mass371.434 Da
  • Monoisotopic mass371.195740 Da
  • ChemSpider ID2414267

More details:

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

3-{2-[N'-(3,4-Diméthylphényl)carbamimidamido]-4-méthyl-6-oxo-1,6-dihydro-5-pyrimidinyl}propanoate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinepropanoic acid, 2-[[[(3,4-dimethylphenyl)amino]iminomethyl]amino]-1,6-dihydro-4-methyl-6-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-{2-[N'-(3,4-dimethylphenyl)carbamimidamido]-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl}propanoate [ACD/IUPAC Name]
Ethyl-3-{2-[N'-(3,4-dimethylphenyl)carbamimidamido]-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl}propanoat [German] [ACD/IUPAC Name]
3-{2-[N'-(3,4-Dimethyl-phenyl)-guanidino]-4-methyl-6-oxo-1,6-dihydro-pyrimidin-5-yl}-propionic acid ethyl ester
827003-46-3 [RN]
ethyl 3-(2-(3-(3,4-dimethylphenyl)guanidino)-4-hydroxy-6-methylpyrimidin-5-yl)propanoate
ethyl 3-(2-{[[(3,4-dimethylphenyl)amino](imino)methyl]amino}-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)propanoate
ethyl 3-[2-({[(3,4-dimethylphenyl)amino]iminomethyl}amino)-6-methyl-4-oxo-3-hydropyrimidin-5-yl]propanoate
ethyl 3-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]-6-methyl-4-oxo-1H-pyrimidin-5-yl]propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12533933 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.605
    Molar Refractivity: 101.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.04
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 16.31
    ACD/KOC (pH 7.4): 205.90
    Polar Surface Area: 116 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 294.5±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-013  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  48.22
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3352.2 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 :   2.86E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -18.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6205
   Biowin2 (Non-Linear Model)     :   0.7429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2339  (months      )
   Biowin4 (Primary Survey Model) :   3.2954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0498
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3809
 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):  5.93E-009 Pa (4.45E-011 mm Hg)
  Log Koa (Koawin est  ): 21.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  506 
       Octanol/air (Koa) model:  4.39E+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 = 247.1895 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 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    :  6.982E+004
      Log Koc:  4.844 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.084 (BCF = 12.13)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.945E+017  hours   (1.644E+016 days)
    Half-Life from Model Lake : 4.304E+018  hours   (1.793E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       6.37e-010       0.812        1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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