ChemSpider 2D Image | methyl 4-(4-hydroxy-3-methoxyphenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate | C15H18N2O5

methyl 4-(4-hydroxy-3-methoxyphenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate

  • Molecular FormulaC15H18N2O5
  • Average mass306.314 Da
  • Monoisotopic mass306.121582 Da
  • ChemSpider ID2138567

More details:

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

4-(4-Hydroxy-3-méthoxyphényl)-1,6-diméthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-1,6-dimethyl-2-oxo-, methyl ester [ACD/Index Name]
Methyl 4-(4-hydroxy-3-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
methyl 4-(4-hydroxy-3-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
methyl 4-(4-hydroxy-3-methoxyphenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
Methyl-4-(4-hydroxy-3-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
301321-45-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 6-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
methyl 6-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00655313 [DBID]
MLS000102999 [DBID]
SMR000015435 [DBID]
TimTec1_007284 [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: 527.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 272.9±30.1 °C
    Index of Refraction: 1.558
    Molar Refractivity: 78.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 2.24
    ACD/KOC (pH 5.5): 61.91
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.23
    ACD/KOC (pH 7.4): 61.66
    Polar Surface Area: 88 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 243.5±3.0 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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-010  (Modified Grain method)
    Subcooled liquid VP: 2.24E-008 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):  2020
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31232 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.565E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -15.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0236
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4206
   Biowin6 (MITI Non-Linear Model):   0.2043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6952
 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):  2.99E-006 Pa (2.24E-008 mm Hg)
  Log Koa (Koawin est  ): 16.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.0569 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.832 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  397.8
      Log Koc:  2.600 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.493E+014  hours   (1.039E+013 days)
    Half-Life from Model Lake :  2.72E+015  hours   (1.133E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       2.88e-009       1.3          1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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