ChemSpider 2D Image | 2-[Butyl(1,1-dioxidotetrahydro-3-thiophenyl)amino]-2-oxoethyl 7-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate | C17H23N5O5S

2-[Butyl(1,1-dioxidotetrahydro-3-thiophenyl)amino]-2-oxoethyl 7-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

  • Molecular FormulaC17H23N5O5S
  • Average mass409.460 Da
  • Monoisotopic mass409.141998 Da
  • ChemSpider ID11001582

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid, 7-methyl-, 2-[butyl(tetrahydro-1,1-dioxido-3-thienyl)amino]-2-oxoethyl ester [ACD/Index Name]
2-[Butyl(1,1-dioxidotetrahydro-3-thiophenyl)amino]-2-oxoethyl 7-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate [ACD/IUPAC Name]
2-[Butyl(1,1-dioxidotetrahydro-3-thiophenyl)amino]-2-oxoethyl-7-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-carboxylat [German] [ACD/IUPAC Name]
7-Méthyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate de 2-[butyl(1,1-dioxydotétrahydro-3-thiophényl)amino]-2-oxoéthyle [French] [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: 1.668
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.07
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.07
Polar Surface Area: 132 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 275.9±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-012  (Modified Grain method)
    Subcooled liquid VP: 6.44E-010 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):  190.1
       log Kow used: -0.19 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.106E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -18.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1000
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8919  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2919
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7365
 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):  8.59E-008 Pa (6.44E-010 mm Hg)
  Log Koa (Koawin est  ): 17.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.9 
       Octanol/air (Koa) model:  1.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2553 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2340
      Log Koc:  3.369 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.485E+016  hours   (2.285E+015 days)
    Half-Life from Model Lake : 5.983E+017  hours   (2.493E+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       6.72e-010       5.8          1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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