ChemSpider 2D Image | MFCD03224323 | C20H22N4OS

MFCD03224323

  • Molecular FormulaC20H22N4OS
  • Average mass366.480 Da
  • Monoisotopic mass366.151428 Da
  • ChemSpider ID1068980

More details:

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

2-Butanone, 3,3-dimethyl-1-[[4-(4-methylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
3,3-Dimethyl-1-{[4-(4-methylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-2-butanon [German] [ACD/IUPAC Name]
3,3-Dimethyl-1-{[4-(4-methylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-2-butanone [ACD/IUPAC Name]
3,3-Diméthyl-1-{[4-(4-méthylphényl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-2-butanone [French] [ACD/IUPAC Name]
MFCD03224323
3,3-Dimethyl-1-(5-pyridin-4-yl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-butan-2-one
3,3-dimethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
3,3-dimethyl-1-[4-(4-methylphenyl)-5-(4-pyridyl)(1,2,4-triazol-3-ylthio)]butan-2-one
3,3-dimethyl-1-{[4-(4-methylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-2-butanone
3,3-dimethyl-1-{[4-(4-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_003329 [DBID]
ZINC01088877 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 560.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.9±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 108.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 691.33
    ACD/KOC (pH 5.5): 3751.73
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 691.42
    ACD/KOC (pH 7.4): 3752.21
    Polar Surface Area: 86 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 307.5±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-008 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):  4.466
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.641E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -14.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2961
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8657  (months      )
   Biowin4 (Primary Survey Model) :   3.0561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0684
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5969
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 18.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  7.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0863 E-12 cm3/molecule-sec
      Half-Life =     0.885 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.857E+005
      Log Koc:  5.947 

 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 = 2.043 (BCF = 110.4)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.961E+013  hours   (1.65E+012 days)
    Half-Life from Model Lake : 4.321E+014  hours   (1.8E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       1.04e-008       21.2         1000       
   Water     9.09            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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