Found 5681 results

Search term: MF = 'C_{18}H_{19}N_{5}O_{3}'
ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-3-(3-methylphenyl)-6-oxo-3,4,5,6-tetrahydro-4-pyrimidinecarboxylic acid | C18H19N5O3

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-3-(3-methylphenyl)-6-oxo-3,4,5,6-tetrahydro-4-pyrimidinecarboxylic acid

  • Molecular FormulaC18H19N5O3
  • Average mass353.375 Da
  • Monoisotopic mass353.148804 Da
  • ChemSpider ID2232638

More details:

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

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-3-(3-methylphenyl)-6-oxo-3,4,5,6-tetrahydro-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-3-(3-methylphenyl)-6-oxo-3,4,5,6-tetrahydro-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
4-Pyrimidinecarboxylic acid, 2-[(4,6-dimethyl-2-pyrimidinyl)amino]-3,4,5,6-tetrahydro-3-(3-methylphenyl)-6-oxo- [ACD/Index Name]
Acide 2-[(4,6-diméthyl-2-pyrimidinyl)amino]-3-(3-méthylphényl)-6-oxo-3,4,5,6-tétrahydro-4-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
(2Z)-2-[(4,6-dimethylpyrimidin-2-yl)imino]-6-hydroxy-3-(3-methylphenyl)-2,3,4,5-tetrahydropyrimidine-4-carboxylic acid
1009237-10-8 [RN]
2-(4,6-Dimethyl-pyrimidin-2-ylamino)-6-oxo-3-m-tolyl-3,4,5,6-tetrahydro-pyrimidine-4-carboxylic acid
2-(4,6-Dimethyl-pyrimidin-2-ylimino)-6-hydroxy-3-m-tolyl-2,3,4,5-tetrahydro-pyrimidine-4-carboxylic acid
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(3-methylphenyl)-6-oxo-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(3-methylphenyl)-6-oxo-3,4,5-trihydropyrimidine-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08978587 [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: 609.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 322.4±34.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 96.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): -1.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 255.6±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-012  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  787.1
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.564E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -14.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5823
   Biowin2 (Non-Linear Model)     :   0.1763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1181
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9280
 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):  1.21E-007 Pa (9.08E-010 mm Hg)
  Log Koa (Koawin est  ): 15.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  2.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.5625 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2058
      Log Koc:  3.313 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.377E+013  hours   (5.74E+011 days)
    Half-Life from Model Lake : 1.503E+014  hours   (6.261E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.44e-006       1.01         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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