ChemSpider 2D Image | Ethyl 1-methyl-6-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C17H20N6O3S

Ethyl 1-methyl-6-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC17H20N6O3S
  • Average mass388.444 Da
  • Monoisotopic mass388.131744 Da
  • ChemSpider ID3027573

More details:

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

1-Méthyl-6-{[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]méthyl}-2-oxo-4-phényl-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-1-methyl-6-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-2-oxo-4-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 1-methyl-6-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
ethyl 1-methyl-6-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Ethyl-1-methyl-6-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
1-Methyl-6-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-car boxylic acid ethyl ester
1-Methyl-6-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
372184-22-0 [RN]
ethyl 1-methyl-6-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
ethyl 3-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

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

MLS000554683 [DBID]
SMR000146800 [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: 1.681
    Molar Refractivity: 103.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.76
    ACD/KOC (pH 5.5): 164.53
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.76
    ACD/KOC (pH 7.4): 164.44
    Polar Surface Area: 128 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 274.0±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-012  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  282.2
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3463.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.846E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -15.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8649
   Biowin2 (Non-Linear Model)     :   0.9668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0316
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5953
 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):  1.08E-007 Pa (8.11E-010 mm Hg)
  Log Koa (Koawin est  ): 17.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.7 
       Octanol/air (Koa) model:  2.62E+004 
   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 =  90.8651 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.413 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    :  5.856E+004
      Log Koc:  4.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.298 (BCF = 1.986)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.525E+014  hours   (1.052E+013 days)
    Half-Life from Model Lake : 2.755E+015  hours   (1.148E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       9.76e-008       0.279        1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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