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Search term: MF = 'C_{15}H_{18}N_{2}O_{2}S'
ChemSpider 2D Image | Ethyl 4-methyl-6-(3-methylphenyl)-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate | C15H18N2O2S

Ethyl 4-methyl-6-(3-methylphenyl)-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate

  • Molecular FormulaC15H18N2O2S
  • Average mass290.381 Da
  • Monoisotopic mass290.108887 Da
  • ChemSpider ID2259383

More details:

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

113697-58-8 [RN]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-(3-methylphenyl)-2-thioxo-, ethyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 1,6-dihydro-2-mercapto-4-methyl-6-(3-methylphenyl)-, ethyl ester
6-Méthyl-4-(3-méthylphényl)-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 1,2,3,4-tetrahydro-6-methyl-4-(3-methylphenyl)-2-thioxo-5-pyrimidinecarboxylate
Ethyl 4-methyl-6-(3-methylphenyl)-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate
Ethyl 6-methyl-4-(3-methylphenyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-6-methyl-4-(3-methylphenyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
6040-61-5 [RN]
AC1MGKIQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13706785 [DBID]
BAS 01370030 [DBID]
BIM-0017335.P001 [DBID]
CBMicro_017539 [DBID]
CDS1_004035 [DBID]
DivK1c_005075 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 405.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 198.8±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 82.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.37
    ACD/KOC (pH 5.5): 499.88
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.37
    ACD/KOC (pH 7.4): 499.84
    Polar Surface Area: 82 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 54.1±5.0 dyne/cm
    Molar Volume: 235.9±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-009  (Modified Grain method)
    Subcooled liquid VP: 3.56E-007 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):  852.5
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.833E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -8.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0483
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7946  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4334
   Biowin6 (MITI Non-Linear Model):   0.2676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4135
 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):  4.75E-005 Pa (3.56E-007 mm Hg)
  Log Koa (Koawin est  ): 10.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.695 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  0.498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.1521 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 Hrs
   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): 0.765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1072
      Log Koc:  3.030 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.304 (BCF = 20.12)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.169E+006  hours   (2.154E+005 days)
    Half-Life from Model Lake : 5.639E+007  hours   (2.35E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.00576         1.03         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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