ChemSpider 2D Image | 2-{[5-(4-Morpholinyl)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[5-(1-pyrrolidinylcarbonyl)-1H-pyrrol-3-yl]ethanone | C22H30N6O4S

2-{[5-(4-Morpholinyl)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[5-(1-pyrrolidinylcarbonyl)-1H-pyrrol-3-yl]ethanone

  • Molecular FormulaC22H30N6O4S
  • Average mass474.576 Da
  • Monoisotopic mass474.204926 Da
  • ChemSpider ID11757561

More details:






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

2-{[5-(4-Morpholinyl)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[5-(1-pyrrolidinylcarbonyl)-1H-pyrrol-3-yl]ethanon [German] [ACD/IUPAC Name]
2-{[5-(4-Morpholinyl)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[5-(1-pyrrolidinylcarbonyl)-1H-pyrrol-3-yl]ethanone [ACD/IUPAC Name]
2-{[5-(4-Morpholinyl)-4-(tétrahydro-2-furanylméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[5-(1-pyrrolidinylcarbonyl)-1H-pyrrol-3-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-(4-morpholinyl)-4-[(tetrahydro-2-furanyl)methyl]-4H-1,2,4-triazol-3-yl]thio]-1-[5-(1-pyrrolidinylcarbonyl)-1H-pyrrol-3-yl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 782.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 426.7±35.7 °C
Index of Refraction: 1.729
Molar Refractivity: 124.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.74
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.00
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.81
Polar Surface Area: 131 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 66.1±7.0 dyne/cm
Molar Volume: 312.4±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-015  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  8.837
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3763e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.780E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -23.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1614
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8016  (months      )
   Biowin4 (Primary Survey Model) :   3.0388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1926
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1326
 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):  7.09E-010 Pa (5.32E-012 mm Hg)
  Log Koa (Koawin est  ): 26.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E+003 
       Octanol/air (Koa) model:  2.98E+013 
   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 = 166.0566 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  954.9
      Log Koc:  2.980 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.327 (BCF = 2.125)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.349E+022  hours   (9.787E+020 days)
    Half-Life from Model Lake : 2.562E+023  hours   (1.068E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       1.07e-013       1.55         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr




                    

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