ChemSpider 2D Image | Methyl [(9-oxo-1,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate | C12H14N4O3S

Methyl [(9-oxo-1,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate

  • Molecular FormulaC12H14N4O3S
  • Average mass294.330 Da
  • Monoisotopic mass294.078674 Da
  • ChemSpider ID1487557

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

[(9-Oxo-1,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1,5,6,7,8,9-hexahydro-9-oxo[1,2,4]triazolo[5,1-b]quinazolin-2-yl)thio]-, methyl ester [ACD/Index Name]
acetic acid, 2-[(4,5,6,7,8,9-hexahydro-9-oxo[1,2,4]triazolo[5,1-b]quinazolin-2-yl)thio]-, methyl ester
Methyl [(9-oxo-1,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate [ACD/IUPAC Name]
Methyl-[(9-oxo-1,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]chinazolin-2-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
(9-Oxo-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazolin-2-ylsulfanyl)-acetic acid methyl ester
777867-52-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl [(9-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate
methyl [(9-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl)thio]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12290606 [DBID]
ZINC02328355 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 432.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.3±29.3 °C
    Index of Refraction: 1.760
    Molar Refractivity: 74.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 2.27
    ACD/KOC (pH 5.5): 62.65
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 2.28
    ACD/KOC (pH 7.4): 62.71
    Polar Surface Area: 109 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 69.3±7.0 dyne/cm
    Molar Volume: 179.9±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-011  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  799.9
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4375e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -15.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7816
   Biowin2 (Non-Linear Model)     :   0.9483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6889  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0640
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4743
 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):  6.39E-007 Pa (4.79E-009 mm Hg)
  Log Koa (Koawin est  ): 17.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7 
       Octanol/air (Koa) model:  2.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3997 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.266 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1542
      Log Koc:  3.188 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.399 (BCF = 2.507)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.744E+014  hours   (7.266E+012 days)
    Half-Life from Model Lake : 1.902E+015  hours   (7.927E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.88e-008       1.51         1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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