ChemSpider 2D Image | 2-(Ethylsulfanyl)ethyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C16H19N3O5S

2-(Ethylsulfanyl)ethyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC16H19N3O5S
  • Average mass365.404 Da
  • Monoisotopic mass365.104553 Da
  • ChemSpider ID2347937

More details:

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

2-(Ethylsulfanyl)ethyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-(Ethylsulfanyl)ethyl-6-methyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-(4-nitrophenyl)-2-oxo-, 2-(ethylthio)ethyl ester [ACD/Index Name]
6-Méthyl-4-(4-nitrophényl)-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-(éthylsulfanyl)éthyle [French] [ACD/IUPAC Name]
2-(ethylsulfanyl)ethyl 4-{4-nitrophenyl}-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
2-(ethylsulfanyl)ethyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-(ethylthio)ethyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
295344-04-6 [RN]
2-ethylsulfanylethyl 6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
2-ethylthioethyl 4-methyl-6-(4-nitrophenyl)-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33395012 [DBID]
BAS 00127137 [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: 540.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.6±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 62.35
    ACD/KOC (pH 5.5): 670.45
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.26
    ACD/KOC (pH 7.4): 669.47
    Polar Surface Area: 139 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 281.4±3.0 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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-011  (Modified Grain method)
    Subcooled liquid VP: 6.19E-009 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):  26.64
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.140E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -15.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4427
   Biowin2 (Non-Linear Model)     :   0.3522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0466
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3641
 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):  8.25E-007 Pa (6.19E-009 mm Hg)
  Log Koa (Koawin est  ): 17.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63 
       Octanol/air (Koa) model:  4.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7195 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.389 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3557
      Log Koc:  3.551 

 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 = 0.998 (BCF = 9.952)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.952E+013  hours   (2.063E+012 days)
    Half-Life from Model Lake : 5.402E+014  hours   (2.251E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       4.31e-008       1.42         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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