ChemSpider 2D Image | MFCD00707781 | C9H13N3O4S

MFCD00707781

  • Molecular FormulaC9H13N3O4S
  • Average mass259.282 Da
  • Monoisotopic mass259.062683 Da
  • ChemSpider ID2128690

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

2-[(3,5-Dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)sulfanyl]butanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-[(2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazin-6-yl)thio]-, ethyl ester [ACD/Index Name]
ETHYL 2-((3,5-DIOXO-2,3,4,5-TETRAHYDRO-1,2,4-TRIAZIN-6-YL)THIO)BUTANOATE
Ethyl 2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]butanoate [ACD/IUPAC Name]
Ethyl-2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]butanoat [German] [ACD/IUPAC Name]
MFCD00707781
301223-27-8 [RN]
ethyl 2-(3,5-dioxo-2H,4H-1,2,4-triazin-6-ylthio)butanoate
ethyl 2-[(3,5-dihydroxy-1,2,4-triazin-6-yl)sulfanyl]butanoate
ethyl 2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio]butanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0025843.P001 [DBID]
CBMicro_025794 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.630
    Molar Refractivity: 62.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.48
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.65
    ACD/KOC (pH 5.5): 46.92
    ACD/LogD (pH 7.4): -0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.45
    Polar Surface Area: 122 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 174.3±7.0 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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-011  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  5050
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  458.33 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Hydrazines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.412E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7983
   Biowin2 (Non-Linear Model)     :   0.9679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7664  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3335
   Biowin6 (MITI Non-Linear Model):   0.1525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7349
 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):  6.81E-007 Pa (5.11E-009 mm Hg)
  Log Koa (Koawin est  ): 12.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4 
       Octanol/air (Koa) model:  0.277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4476 E-12 cm3/molecule-sec
      Half-Life =     0.859 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  75.31
      Log Koc:  1.877 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.27E+009  hours   (3.446E+008 days)
    Half-Life from Model Lake : 9.022E+010  hours   (3.759E+009 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       0.000678        20.6         1000       
   Water     36.5            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr

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