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Search term: MF = 'C_{16}H_{22}N_{2}O_{3}S'
ChemSpider 2D Image | 1-[(2-Ethoxy-5-isopropyl-4-methylphenyl)sulfonyl]-3-methyl-1H-pyrazole | C16H22N2O3S

1-[(2-Ethoxy-5-isopropyl-4-methylphenyl)sulfonyl]-3-methyl-1H-pyrazole

  • Molecular FormulaC16H22N2O3S
  • Average mass322.422 Da
  • Monoisotopic mass322.135101 Da
  • ChemSpider ID1675828

More details:

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

1-[(2-Ethoxy-5-isopropyl-4-methylphenyl)sulfonyl]-3-methyl-1H-pyrazol [German] [ACD/IUPAC Name]
1-[(2-Ethoxy-5-isopropyl-4-methylphenyl)sulfonyl]-3-methyl-1H-pyrazole [ACD/IUPAC Name]
1-[(2-Éthoxy-5-isopropyl-4-méthylphényl)sulfonyl]-3-méthyl-1H-pyrazole [French] [ACD/IUPAC Name]
1H-Pyrazole, 1-[[2-ethoxy-4-methyl-5-(1-methylethyl)phenyl]sulfonyl]-3-methyl- [ACD/Index Name]
1-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3-methylpyrazole
1-{[2-Ethoxy-4-methyl-5-(methylethyl)phenyl]sulfonyl}-3-methylpyrazole
909856-01-5 [RN]
AC1M3KXP
AGN-PC-0KDURQ
AKOS005140604
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43241378 [DBID]
MLS000100348 [DBID]
SMR000082650 [DBID]
ZINC02887539 [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: 487.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.4±31.5 °C
    Index of Refraction: 1.566
    Molar Refractivity: 88.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 309.22
    ACD/KOC (pH 5.5): 2109.31
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 309.22
    ACD/KOC (pH 7.4): 2109.31
    Polar Surface Area: 70 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 39.4±7.0 dyne/cm
    Molar Volume: 271.1±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-006 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):  1.313
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.433E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -8.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8900
   Biowin2 (Non-Linear Model)     :   0.9176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2040  (months      )
   Biowin4 (Primary Survey Model) :   3.2541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1048
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4053
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 12.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1446 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3759
      Log Koc:  3.575 

 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 = 2.761 (BCF = 577.2)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.391E+006  hours   (2.246E+005 days)
    Half-Life from Model Lake : 5.881E+007  hours   (2.451E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.00163         2.19         1000       
   Water     7.8             1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.7             1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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