ChemSpider 2D Image | Benzyl 6-methyl-4-[4-(4-morpholinyl)phenyl]-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C23H25N3O3S

Benzyl 6-methyl-4-[4-(4-morpholinyl)phenyl]-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC23H25N3O3S
  • Average mass423.528 Da
  • Monoisotopic mass423.161652 Da
  • ChemSpider ID2216255

More details:

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

5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-[4-(4-morpholinyl)phenyl]-2-thioxo-, phenylmethyl ester [ACD/Index Name]
6-Méthyl-4-[4-(4-morpholinyl)phényl]-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 6-methyl-4-[4-(4-morpholinyl)phenyl]-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Benzyl-6-methyl-4-[4-(4-morpholinyl)phenyl]-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
571162-94-2 [RN]
6-Methyl-4-(4-morpholin-4-yl-phenyl)-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid benzyl ester
benzyl 6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
benzyl 6-methyl-4-(4-morpholin-4-ylphenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
benzyl 6-methyl-4-(4-morpholinophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
benzyl 6-methyl-4-[4-(morpholin-4-yl)phenyl]-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2991/0126047 [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: 591.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.2±32.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 119.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 90.52
    ACD/KOC (pH 5.5): 835.75
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.34
    ACD/KOC (pH 7.4): 981.84
    Polar Surface Area: 95 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 65.0±5.0 dyne/cm
    Molar Volume: 320.8±5.0 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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-013  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  53.99
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.116E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -13.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5057
   Biowin2 (Non-Linear Model)     :   0.4780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1078  (months      )
   Biowin4 (Primary Survey Model) :   3.3782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0730
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0666
 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):  9.93E-009 Pa (7.45E-011 mm Hg)
  Log Koa (Koawin est  ): 16.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  302 
       Octanol/air (Koa) model:  5.94E+003 
   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 = 424.7964 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.129 Min
   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    :  2797
      Log Koc:  3.447 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.545E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.356  years  
  Kb Half-Life at pH 7:      33.558  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.658 (BCF = 45.5)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+012  hours   (4.328E+010 days)
    Half-Life from Model Lake : 1.133E+013  hours   (4.721E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.000123        0.52         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.303           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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