Found 4153 results

Search term: MF = 'C_{15}H_{17}N_{5}O_{3}'
ChemSpider 2D Image | methyl [2-({imino[(3-methylphenyl)amino]methyl}amino)-6-oxo-1,6-dihydropyrimidin-4-yl]acetate | C15H17N5O3

methyl [2-({imino[(3-methylphenyl)amino]methyl}amino)-6-oxo-1,6-dihydropyrimidin-4-yl]acetate

  • Molecular FormulaC15H17N5O3
  • Average mass315.327 Da
  • Monoisotopic mass315.133148 Da
  • ChemSpider ID2204510

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

[2-({Amino[(3-méthylphényl)amino]méthylène}amino)-6-oxo-3,6-dihydro-4-pyrimidinyl]acétate de méthyle [French] [ACD/IUPAC Name]
4-Pyrimidineacetic acid, 2-[[amino[(3-methylphenyl)amino]methylene]amino]-3,6-dihydro-6-oxo-, methyl ester [ACD/Index Name]
Methyl [2-({amino[(3-methylphenyl)amino]methylene}amino)-6-oxo-3,6-dihydro-4-pyrimidinyl]acetate [ACD/IUPAC Name]
methyl [2-({imino[(3-methylphenyl)amino]methyl}amino)-6-oxo-1,6-dihydropyrimidin-4-yl]acetate
Methyl-[2-({amino[(3-methylphenyl)amino]methylen}amino)-6-oxo-3,6-dihydro-4-pyrimidinyl]acetat [German] [ACD/IUPAC Name]
(6-Oxo-2-m-tolylcarbamimidoylimino-1,2,3,6-tetrahydro-pyrimidin-4-yl)-acetic acid methyl ester
4-Pyrimidineacetic acid, 3,6-dihydro-2-[[imino[(3-methylphenyl)amino]methyl]amino]-6-oxo-, methyl ester
500277-34-9 [RN]
methyl [(2Z)-2-{[N-(3-methylphenyl)carbamimidoyl]imino}-6-oxo-1,2,3,6-tetrahydropyrimidin-4-yl]acetate
methyl [2-({imino[(3-methylphenyl)amino]methyl}amino)-6-oxo-3,6-dihydro-4-pyrimidinyl]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05289576 [DBID]
ZINC04312564 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 487.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.7±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 83.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.71
    ACD/KOC (pH 5.5): 46.65
    ACD/LogD (pH 7.4): -0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.68
    Polar Surface Area: 118 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 232.0±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-012  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  6226
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3707e+005 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 :   9.38E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.013E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -19.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5925
   Biowin2 (Non-Linear Model)     :   0.7825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0904
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1505
 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):  9E-008 Pa (6.75E-010 mm Hg)
  Log Koa (Koawin est  ): 19.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.3 
       Octanol/air (Koa) model:  1.11E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.2549 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7355
      Log Koc:  3.867 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.108E+018  hours   (4.618E+016 days)
    Half-Life from Model Lake : 1.209E+019  hours   (5.038E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.76e-011       1.14         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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