ChemSpider 2D Image | {3,5-Dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-1-yl}(3,4,5-trimethoxyphenyl)methanone | C22H24N2O4S

{3,5-Dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-1-yl}(3,4,5-trimethoxyphenyl)methanone

  • Molecular FormulaC22H24N2O4S
  • Average mass412.502 Da
  • Monoisotopic mass412.145691 Da
  • ChemSpider ID1006933

More details:

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

{3,5-Dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-1-yl}(3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
Methanone, [3,5-dimethyl-4-[(4-methylphenyl)thio]-1H-pyrazol-1-yl](3,4,5-trimethoxyphenyl)- [ACD/Index Name]
(3,5-dimethyl-4-(p-tolylthio)-1H-pyrazol-1-yl)(3,4,5-trimethoxyphenyl)methanone
[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
3,5-dimethyl-4-(4-methylphenylthio)pyrazolyl 3,4,5-trimethoxyphenyl ketone
3,5-dimethyl-4-[(4-methylphenyl)sulfanyl]-1-(3,4,5-trimethoxybenzoyl)-1H-pyrazole
3,5-dimethyl-4-[(4-methylphenyl)thio]-1-(3,4,5-trimethoxybenzoyl)-1H-pyrazole
425412-23-3 [RN]
MFCD02217710

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

BIM-0036604.P001 [DBID]
CBMicro_036620 [DBID]
CDS1_004876 [DBID]
DivK1c_005916 [DBID]
ZINC00955224 [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: 564.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.5±32.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 115.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2592.35
    ACD/KOC (pH 5.5): 9663.13
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2592.35
    ACD/KOC (pH 7.4): 9663.13
    Polar Surface Area: 88 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 342.6±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-011  (Modified Grain method)
    Subcooled liquid VP: 6.66E-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):  0.0404
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.623E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -10.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1109
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8887  (months      )
   Biowin4 (Primary Survey Model) :   3.2784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2455
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5565
 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):  8.88E-007 Pa (6.66E-009 mm Hg)
  Log Koa (Koawin est  ): 16.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38 
       Octanol/air (Koa) model:  4.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.7756 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.602E+004
      Log Koc:  4.557 

 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 = 3.630 (BCF = 4263)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+009  hours   (9.296E+007 days)
    Half-Life from Model Lake : 2.434E+010  hours   (1.014E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.000314        1.82         1000       
   Water     3.59            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  38.4            1.3e+004     0          
     Persistence Time: 4.5e+003 hr

    Click to predict properties on the Chemicalize site


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