ChemSpider 2D Image | 2-Methoxyethyl 7-(4-ethylphenyl)-2-[(2-methoxy-2-oxoethyl)sulfanyl]-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate | C21H26N4O5S

2-Methoxyethyl 7-(4-ethylphenyl)-2-[(2-methoxy-2-oxoethyl)sulfanyl]-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

  • Molecular FormulaC21H26N4O5S
  • Average mass446.520 Da
  • Monoisotopic mass446.162384 Da
  • ChemSpider ID11734516

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxylic acid, 7-(4-ethylphenyl)-4,7-dihydro-2-[(2-methoxy-2-oxoethyl)thio]-5-methyl-, 2-methoxyethyl ester [ACD/Index Name]
2-Methoxyethyl 7-(4-ethylphenyl)-2-[(2-methoxy-2-oxoethyl)sulfanyl]-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-7-(4-ethylphenyl)-2-[(2-methoxy-2-oxoethyl)sulfanyl]-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
7-(4-Éthylphényl)-2-[(2-méthoxy-2-oxoéthyl)sulfanyl]-5-méthyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 7-(4-ethylphenyl)-2-[(2-methoxy-2-oxoethyl)sulfanyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
7-(4-Ethyl-phenyl)-2-methoxycarbonylmethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid 2-methoxy-ethyl ester
methyl 2-{7-(4-ethylphenyl)-6-[(2-methoxyethyl)oxycarbonyl]-5-methyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-2-ylthio}acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.7±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 117.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 824.20
ACD/KOC (pH 5.5): 4254.93
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 824.21
ACD/KOC (pH 7.4): 4255.02
Polar Surface Area: 130 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 334.9±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  0.5844
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  364.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.011E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -15.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3569
   Biowin2 (Non-Linear Model)     :   0.5169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0323
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0660
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 19.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  8.89E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3592 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.893 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6362
      Log Koc:  3.804 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.762  days   
  Kb Half-Life at pH 7:      47.619  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.391 (BCF = 246.2)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.79E+014  hours   (7.46E+012 days)
    Half-Life from Model Lake : 1.953E+015  hours   (8.138E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       2.12e-008       2.26         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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