ChemSpider 2D Image | Methyl 4-(2,5-dimethylphenyl)-2-oxo-6-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C22H22N6O3S

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

  • Molecular FormulaC22H22N6O3S
  • Average mass450.513 Da
  • Monoisotopic mass450.147400 Da
  • ChemSpider ID2252740

More details:

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

4-(2,5-Diméthylphényl)-2-oxo-6-{[(1-phényl-1H-tétrazol-5-yl)sulfanyl]méthyl}-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(2,5-dimethylphenyl)-1,2,3,4-tetrahydro-2-oxo-6-[[(1-phenyl-1H-tetrazol-5-yl)thio]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-(2,5-dimethylphenyl)-2-oxo-6-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl-4-(2,5-dimethylphenyl)-2-oxo-6-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(2,5-Dimethyl-phenyl)-2-oxo-6-(1-phenyl-1H-tetrazol-5-ylsulfanylmethyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
methyl 4-(2,5-dimethylphenyl)-2-oxo-6-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate
methyl 4-(2,5-dimethylphenyl)-2-oxo-6-{[(1-phenyl-1H-tetrazol-5-yl)thio]methyl}-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

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: 1.698
Molar Refractivity: 123.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 201.90
ACD/KOC (pH 5.5): 1554.58
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.74
ACD/KOC (pH 7.4): 1553.41
Polar Surface Area: 136 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 319.7±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-014  (Modified Grain method)
    Subcooled liquid VP: 6.37E-012 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):  4.885
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -19.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9447
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2161  (months      )
   Biowin4 (Primary Survey Model) :   3.2945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0957
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3014
 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):  8.49E-010 Pa (6.37E-012 mm Hg)
  Log Koa (Koawin est  ): 22.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E+003 
       Octanol/air (Koa) model:  1.5E+010 
   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 = 102.5649 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.564E+006
      Log Koc:  6.194 

 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 = 1.537 (BCF = 34.44)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.812E+018  hours   (1.588E+017 days)
    Half-Life from Model Lake : 4.159E+019  hours   (1.733E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       4.65e-010       0.276        1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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