ChemSpider 2D Image | 3-[3-({2-[(3-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-5-oxo-2,5-dihydro-1,2,4-triazin-6-yl]propanoic acid | C15H16N4O5S

3-[3-({2-[(3-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-5-oxo-2,5-dihydro-1,2,4-triazin-6-yl]propanoic acid

  • Molecular FormulaC15H16N4O5S
  • Average mass364.376 Da
  • Monoisotopic mass364.084137 Da
  • ChemSpider ID5522569

More details:

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

1,2,4-Triazine-6-propanoic acid, 2,5-dihydro-3-[[2-[(3-methoxyphenyl)amino]-2-oxoethyl]thio]-5-oxo- [ACD/Index Name]
3-[3-({2-[(3-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-5-oxo-2,5-dihydro-1,2,4-triazin-6-yl]propanoic acid [ACD/IUPAC Name]
3-[3-({2-[(3-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-5-oxo-2,5-dihydro-1,2,4-triazin-6-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[3-({2-[(3-méthoxyphényl)amino]-2-oxoéthyl}sulfanyl)-5-oxo-2,5-dihydro-1,2,4-triazin-6-yl]propanoïque [French] [ACD/IUPAC Name]
3-(3-((2-((3-methoxyphenyl)amino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
3-[3-({2-[(3-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]propanoic acid

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: 1.667
Molar Refractivity: 91.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.66
ACD/LogD (pH 7.4): -3.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 61.6±7.0 dyne/cm
Molar Volume: 245.1±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-018  (Modified Grain method)
    Subcooled liquid VP: 1.89E-014 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):  165.9
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94557 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.407E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -18.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9888
   Biowin2 (Non-Linear Model)     :   0.9682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9901  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3127
   Biowin6 (MITI Non-Linear Model):   0.0541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2497
 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):  2.52E-012 Pa (1.89E-014 mm Hg)
  Log Koa (Koawin est  ): 18.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+006 
       Octanol/air (Koa) model:  6.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.7923 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  764.3
      Log Koc:  2.883 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.815E+016  hours   (3.256E+015 days)
    Half-Life from Model Lake : 8.526E+017  hours   (3.552E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.44e-005       1.2          1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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