ChemSpider 2D Image | Ethyl 5-acetyl-2-({[(5-amino-7-oxo-1,7-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl}amino)-4-methyl-3-thiophenecarboxylate | C17H18N6O5S2

Ethyl 5-acetyl-2-({[(5-amino-7-oxo-1,7-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl}amino)-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC17H18N6O5S2
  • Average mass450.492 Da
  • Monoisotopic mass450.078003 Da
  • ChemSpider ID2466148

More details:

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

3-Thiophenecarboxylic acid, 5-acetyl-2-[[2-[(5-amino-1,7-dihydro-7-oxo-1,2,4-triazolo[4,3-a]pyrimidin-3-yl)thio]acetyl]amino]-4-methyl-, ethyl ester [ACD/Index Name]
5-Acétyl-2-({2-[(5-amino-7-oxo-1,7-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acétyl}amino)-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-acetyl-2-({[(5-amino-7-oxo-1,7-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl}amino)-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-5-acetyl-2-({[(5-amino-7-oxo-1,7-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl}amino)-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]

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

ASN 05988937 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.765
Molar Refractivity: 111.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 91.37
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 91.37
Polar Surface Area: 209 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 72.5±7.0 dyne/cm
Molar Volume: 269.0±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) =  -2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  803.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-020  (Modified Grain method)
    Subcooled liquid VP: 2.63E-016 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):  7441
       log Kow used: -2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.087E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.36  (KowWin est)
  Log Kaw used:  -23.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1327
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2168  (months      )
   Biowin4 (Primary Survey Model) :   3.5847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3270
 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):  3.51E-014 Pa (2.63E-016 mm Hg)
  Log Koa (Koawin est  ): 20.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+007 
       Octanol/air (Koa) model:  2.45E+008 
   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 = 120.1496 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2630
      Log Koc:  3.420 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+022  hours   (4.839E+020 days)
    Half-Life from Model Lake : 1.267E+023  hours   (5.279E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.34e-008       2.11         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement