ChemSpider 2D Image | Diethyl 5-[({[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]oxy}acetyl)amino]-3-methyl-2,4-thiophenedicarboxylate | C21H23N5O7S

Diethyl 5-[({[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]oxy}acetyl)amino]-3-methyl-2,4-thiophenedicarboxylate

  • Molecular FormulaC21H23N5O7S
  • Average mass489.502 Da
  • Monoisotopic mass489.131805 Da
  • ChemSpider ID3724054

More details:

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

2,4-Thiophenedicarboxylic acid, 5-[[2-[[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]oxy]acetyl]amino]-3-methyl-, diethyl ester [ACD/Index Name]
5-[(2-{[(5,7-Diméthyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]oxy}acétyl)amino]-3-méthyl-2,4-thiophènedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 5-[({[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]oxy}acetyl)amino]-3-methyl-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Diethyl-5-[({[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]oxy}acetyl)amino]-3-methyl-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]

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: 1.656
Molar Refractivity: 122.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 263.25
ACD/KOC (pH 5.5): 1879.79
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 263.15
ACD/KOC (pH 7.4): 1879.02
Polar Surface Area: 179 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 333.1±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-015  (Modified Grain method)
    Subcooled liquid VP: 5.02E-012 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):  4.733
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8022.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -19.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4112
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6954
   Biowin6 (MITI Non-Linear Model):   0.2665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5082
 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):  6.69E-010 Pa (5.02E-012 mm Hg)
  Log Koa (Koawin est  ): 22.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E+003 
       Octanol/air (Koa) model:  3.3E+009 
   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 =  11.1523 E-12 cm3/molecule-sec
      Half-Life =     0.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.509 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    :  1.101E+004
      Log Koc:  4.042 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.683E-001  L/mol-sec
  Kb Half-Life at pH 8:      47.658  days   
  Kb Half-Life at pH 7:       1.305  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.326 (BCF = 21.18)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+018  hours   (6.946E+016 days)
    Half-Life from Model Lake : 1.819E+019  hours   (7.578E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       2.22e-009       23           1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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