Methyl [2-({amino[(2,4-dimethylphenyl)amino]methylene}amino)-6-oxo-3,6-dihydro-4-pyrimidinyl]acetate

Molecular FormulaC₁₆H₁₉N₅O₃
Average mass329.354 Da
Monoisotopic mass329.148804 Da
ChemSpider ID1427412

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Names and Synonyms
Database ID(s)

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

[2-({Amino[(2,4-diméthylphényl)amino]méthylène}amino)-6-oxo-3,6-dihydro-4-pyrimidinyl]acétate de méthyle [French] [ACD/IUPAC Name]

4-Pyrimidineacetic acid, 2-[[(1E)-amino[(2,4-dimethylphenyl)amino]methylene]amino]-3,6-dihydro-6-oxo-, methyl ester

4-pyrimidineacetic acid, 2-[[[(2,4-dimethylphenyl)amino]iminomethyl]amino]-1,6-dihydro-6-oxo-, methyl ester

4-Pyrimidineacetic acid, 2-[[amino[(2,4-dimethylphenyl)amino]methylene]amino]-3,6-dihydro-6-oxo-, methyl ester [ACD/Index Name]

Methyl [2-({(E)-amino[(2,4-dimethylphenyl)amino]methylene}amino)-6-oxo-3,6-dihydropyrimidin-4-yl]acetate

Methyl [2-({amino[(2,4-dimethylphenyl)amino]methylene}amino)-6-oxo-3,6-dihydro-4-pyrimidinyl]acetate [ACD/IUPAC Name]

Methyl-[2-({amino[(2,4-dimethylphenyl)amino]methylen}amino)-6-oxo-3,6-dihydro-4-pyrimidinyl]acetat [German] [ACD/IUPAC Name]

[2-[N'-(2,4-Dimethylphenyl)guanidino]-6-oxo-3,6-dihydropyrimidin-4-yl]acetic acid, methyl ester

{2-[N'-(2,4-Dimethyl-phenyl)-guanidino]-6-oxo-1,6-dihydro-pyrimidin-4-yl}-acetic acid methyl ester

{2-[N'-(2,4-Dimethyl-phenyl)-guanidino]-6-oxo-3,6-dihydro-pyrimidin-4-yl}-acetic acid methyl ester

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

EU-0082148 [DBID]

MLS000114100 [DBID]

SMR000109988 [DBID]

ZINC04116383 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Gas Chromatography
- Retention Index (Kovats):
  
  3177 (estimated with error: 89) NIST Spectra mainlib_302214

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.3±0.1 g/cm³
Boiling Point:	493.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	76.0±3.0 kJ/mol
Flash Point:	252.1±31.5 °C
Index of Refraction:	1.629
Molar Refractivity:	87.9±0.5 cm³
#H bond acceptors:	8
#H bond donors:	4
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	1.94
ACD/LogD (pH 5.5):	0.90
ACD/BCF (pH 5.5):	2.65
ACD/KOC (pH 5.5):	63.76
ACD/LogD (pH 7.4):	-0.34
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	3.63
Polar Surface Area:	118 Å²
Polarizability:	34.8±0.5 10^-24cm³
Surface Tension:	49.8±7.0 dyne/cm
Molar Volume:	247.2±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.38E-010 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):  1752
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73862 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 :   1.03E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.216E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -19.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6405
   Biowin2 (Non-Linear Model)     :   0.8400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0819
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4268
 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):  4.51E-008 Pa (3.38E-010 mm Hg)
  Log Koa (Koawin est  ): 20.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.6 
       Octanol/air (Koa) model:  3.6E+007 
   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 = 167.1314 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 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    :  1.216E+004
      Log Koc:  4.085 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+018  hours   (4.298E+016 days)
    Half-Life from Model Lake : 1.125E+019  hours   (4.689E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.99e-011       1.44         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site

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Methyl [2-({amino[(2,4-dimethylphenyl)amino]methylene}amino)-6-oxo-3,6-dihydro-4-pyrimidinyl]acetate

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