Found 15422 results

Search term: MF = 'C_{13}H_{15}N_{3}O_{2}S'
ChemSpider 2D Image | Ethyl 6-methyl-4-(3-pyridinyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C13H15N3O2S

Ethyl 6-methyl-4-(3-pyridinyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC13H15N3O2S
  • Average mass277.342 Da
  • Monoisotopic mass277.088501 Da
  • ChemSpider ID2190787

More details:

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

123629-47-0 [RN]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-(3-pyridinyl)-2-thioxo-, ethyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 1,6-dihydro-2-mercapto-4-methyl-6-(3-pyridinyl)-, ethyl ester
6-Méthyl-4-(3-pyridinyl)-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-methyl-4-(3-pyridinyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
ethyl 6-methyl-4-(pyridin-3-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
ethyl 6-methyl-4-(pyridin-3-yl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Ethyl-6-methyl-4-(3-pyridinyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
ethyl 2-mercapto-4-methyl-6-(3-pyridinyl)-1,6-dihydro-5-pyrimidinecarboxylate
Ethyl 4-(3-pyridyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
More...

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

A1091/0051252 [DBID]
BAS 01212145 [DBID]
EU-0084523 [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: 409.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 201.2±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 75.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 63.56
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.64
ACD/KOC (pH 7.4): 69.75
Polar Surface Area: 95 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 213.0±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-009  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  6.138e+005
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8050.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.773E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -11.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8453
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8632  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3973
   Biowin6 (MITI Non-Linear Model):   0.1982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5993
 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):  6.75E-005 Pa (5.06E-007 mm Hg)
  Log Koa (Koawin est  ): 11.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0445 
       Octanol/air (Koa) model:  0.195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.616 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.8175 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 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): 0.698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  661.7
      Log Koc:  2.821 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.258E+009  hours   (1.774E+008 days)
    Half-Life from Model Lake : 4.645E+010  hours   (1.935E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.7e-006        1.07         1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement