ChemSpider 2D Image | 3-Butyl-8-({[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-7-ethyl-3,7-dihydro-1H-purine-2,6-dione | C22H26ClN7O2S

3-Butyl-8-({[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-7-ethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC22H26ClN7O2S
  • Average mass488.005 Da
  • Monoisotopic mass487.155731 Da
  • ChemSpider ID11148952

More details:






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

1H-Purine-2,6-dione, 3-butyl-8-[[[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio]methyl]-7-ethyl-3,7-dihydro- [ACD/Index Name]
3-Butyl-8-({[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-7-ethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Butyl-8-({[5-(4-chlorophényl)-4-éthyl-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)-7-éthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3-Butyl-8-({[5-(4-chlorphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-7-ethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.702
Molar Refractivity: 131.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 808.23
ACD/KOC (pH 5.5): 4195.68
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 803.85
ACD/KOC (pH 7.4): 4172.96
Polar Surface Area: 123 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 339.3±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  800.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-020  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  0.01887
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02308 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -14.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4412
   Biowin2 (Non-Linear Model)     :   0.0164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2125  (months      )
   Biowin4 (Primary Survey Model) :   3.2474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5080
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3817
 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):  4.19E-014 Pa (3.14E-016 mm Hg)
  Log Koa (Koawin est  ): 20.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E+007 
       Octanol/air (Koa) model:  3.11E+007 
   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 =  55.0161 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.333 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    :  1.35E+005
      Log Koc:  5.130 

 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 = 3.498 (BCF = 3148)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.378E+013  hours   (9.906E+011 days)
    Half-Life from Model Lake : 2.594E+014  hours   (1.081E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.0562          4.67         1000       
   Water     5.4             1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  42              1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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