ChemSpider 2D Image | Methyl 4-(4-methoxyphenyl)-6-{[(1-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C17H19N5O4S

Methyl 4-(4-methoxyphenyl)-6-{[(1-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC17H19N5O4S
  • Average mass389.429 Da
  • Monoisotopic mass389.115784 Da
  • ChemSpider ID4992268

More details:

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

4-(4-Méthoxyphényl)-6-{[(1-méthyl-1H-1,2,4-triazol-5-yl)sulfanyl]méthyl}-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-methoxyphenyl)-6-[[(1-methyl-1H-1,2,4-triazol-5-yl)thio]methyl]-2-oxo-, methyl ester [ACD/Index Name]
Methyl 4-(4-methoxyphenyl)-6-{[(1-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl-4-(4-methoxyphenyl)-6-{[(1-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(4-Methoxy-phenyl)-6-(2-methyl-2H-[1,2,4]triazol-3-ylsulfanylmethyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
methyl 4-(4-methoxyphenyl)-6-{[(1-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

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

ASN 12362613 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 101.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.39
ACD/KOC (pH 5.5): 159.49
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.39
ACD/KOC (pH 7.4): 159.46
Polar Surface Area: 133 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 269.7±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-009 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):  188.2
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2401.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -17.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8682
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1745
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5292
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 18.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  8.18E+005 
   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 = 110.9445 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.782E+004
      Log Koc:  4.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.604E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.326  years  
  Kb Half-Life at pH 7:      33.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.451 (BCF = 2.826)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.98E+015  hours   (2.075E+014 days)
    Half-Life from Model Lake : 5.433E+016  hours   (2.264E+015 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       3.67e-009       0.273        1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement