ChemSpider 2D Image | 2-Methoxyethyl 6-methyl-4-(2-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C13H16N2O3S2

2-Methoxyethyl 6-methyl-4-(2-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC13H16N2O3S2
  • Average mass312.408 Da
  • Monoisotopic mass312.060242 Da
  • ChemSpider ID2148735

More details:

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

2-Methoxyethyl 6-methyl-4-(2-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl 6-methyl-4-(2-thienyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-Methoxyethyl-6-methyl-4-(2-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-(2-thienyl)-2-thioxo-, 2-methoxyethyl ester [ACD/Index Name]
6-Méthyl-4-(2-thiényl)-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 4-methyl-6-(2-thienyl)-2-thioxo-1,3,6-trihydropyrimidine-5-carboxylate
2-methoxyethyl 6-methyl-2-sulfanylidene-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-methoxyethyl 6-methyl-4-(thiophen-2-yl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

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

BAS 01434319 [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: 431.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.8±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.35
ACD/KOC (pH 5.5): 172.46
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.35
ACD/KOC (pH 7.4): 172.40
Polar Surface Area: 120 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 232.7±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  1.193e+004
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  677.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.271E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -10.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6358
   Biowin2 (Non-Linear Model)     :   0.8715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8217  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3691
   Biowin6 (MITI Non-Linear Model):   0.1484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1776
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.0697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.5631 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 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): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.4
      Log Koc:  1.822 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.154 (BCF = 1.427)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.323E+008  hours   (3.884E+007 days)
    Half-Life from Model Lake : 1.017E+010  hours   (4.238E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000143        0.956        1000       
   Water     39.3            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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