ChemSpider 2D Image | 1-(2,5-Diethoxy-benzenesulfonyl)-3,5-dimethyl-1H-pyrazole | C15H20N2O4S

1-(2,5-Diethoxy-benzenesulfonyl)-3,5-dimethyl-1H-pyrazole

  • Molecular FormulaC15H20N2O4S
  • Average mass324.395 Da
  • Monoisotopic mass324.114380 Da
  • ChemSpider ID678195

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

1-(2,5-Diethoxy-benzenesulfonyl)-3,5-dimethyl-1H-pyrazole
1-[(2,5-Diethoxyphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
1-[(2,5-Diethoxyphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazole [ACD/IUPAC Name]
1-[(2,5-Diéthoxyphényl)sulfonyl]-3,5-diméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
1H-Pyrazole, 1-[(2,5-diethoxyphenyl)sulfonyl]-3,5-dimethyl- [ACD/Index Name]
1-((2,5-diethoxyphenyl)sulfonyl)-3,5-dimethyl-1H-pyrazole
1-(2,5-diethoxyphenyl)sulfonyl-3,5-dimethylpyrazole
1-[(2,5-diethoxybenzene)sulfonyl]-3,5-dimethyl-1H-pyrazole
321341-05-3 [RN]
LPSOUXNGAPLUHJ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01126244 [DBID]
ZINC00264640 [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: 511.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.3±32.9 °C
    Index of Refraction: 1.564
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 113.21
    ACD/KOC (pH 5.5): 1027.48
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.21
    ACD/KOC (pH 7.4): 1027.48
    Polar Surface Area: 79 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 262.4±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 7.45E-007 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):  7.269
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.160E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -9.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9663
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2164  (months      )
   Biowin4 (Primary Survey Model) :   3.3969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3530
   Biowin6 (MITI Non-Linear Model):   0.0997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0403
 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):  9.93E-005 Pa (7.45E-007 mm Hg)
  Log Koa (Koawin est  ): 13.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  3.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.522 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.6188 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  999.2
      Log Koc:  3.000 

 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 = 2.081 (BCF = 120.4)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.337E+008  hours   (5.569E+006 days)
    Half-Life from Model Lake : 1.458E+009  hours   (6.075E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       9.34e-005       1.21         1000       
   Water     9.03            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.03            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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