ChemSpider 2D Image | Ethyl 4-amino-2-[(4-ethoxy-2,4-dioxobutyl)sulfanyl]-5-pyrimidinecarboxylate | C13H17N3O5S

Ethyl 4-amino-2-[(4-ethoxy-2,4-dioxobutyl)sulfanyl]-5-pyrimidinecarboxylate

  • Molecular FormulaC13H17N3O5S
  • Average mass327.356 Da
  • Monoisotopic mass327.088898 Da
  • ChemSpider ID1513553

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

4-Amino-2-[(4-éthoxy-2,4-dioxobutyl)sulfanyl]-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-pyrimidinecarboxylic acid, 4-amino-2-[(4-ethoxy-2,4-dioxobutyl)thio]-, ethyl ester [ACD/Index Name]
Ethyl 4-amino-2-[(4-ethoxy-2,4-dioxobutyl)sulfanyl]-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-amino-2-[(4-ethoxy-2,4-dioxobutyl)sulfanyl]-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
491642-68-3 [RN]
4-Amino-2-(3-ethoxycarbonyl-2-oxo-propylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
ethyl 4-[4-amino-5-(ethoxycarbonyl)pyrimidin-2-ylthio]-3-oxobutanoate
ethyl 4-amino-2-(4-ethoxy-2,4-dioxobutyl)sulfanylpyrimidine-5-carboxylate
ethyl 4-amino-2-[(4-ethoxy-2,4-dioxobutyl)sulfanyl]pyrimidine-5-carboxylate
ethyl 4-amino-2-[(4-ethoxy-2,4-dioxobutyl)thio]-5-pyrimidinecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000051487 [DBID]
SMR000079876 [DBID]
ZINC02393214 [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: 478.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.1±27.3 °C
    Index of Refraction: 1.566
    Molar Refractivity: 79.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.64
    ACD/KOC (pH 5.5): 896.93
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 93.02
    ACD/KOC (pH 7.4): 890.94
    Polar Surface Area: 147 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 64.4±5.0 dyne/cm
    Molar Volume: 243.6±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-006 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):  1724
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6766e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.044E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -15.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7131
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5925
   Biowin6 (MITI Non-Linear Model):   0.3662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3595
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 15.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  1.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0567 E-12 cm3/molecule-sec
      Half-Life =     1.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.765E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.914  days   
  Kb Half-Life at pH 7:     139.144  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.973E+013  hours   (2.072E+012 days)
    Half-Life from Model Lake : 5.425E+014  hours   (2.261E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       5.5e-010        28.3         1000       
   Water     42.5            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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