ChemSpider 2D Image | [1-(1,1-dioxidotetrahydrothien-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid | C11H16N2O4S

[1-(1,1-dioxidotetrahydrothien-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

  • Molecular FormulaC11H16N2O4S
  • Average mass272.321 Da
  • Monoisotopic mass272.083069 Da
  • ChemSpider ID11861466

More details:

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

[1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid [ACD/IUPAC Name]
[1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]essigsäure [German] [ACD/IUPAC Name]
[1-(1,1-dioxidotetrahydrothien-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
1H-Pyrazole-4-acetic acid, 3,5-dimethyl-1-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
Acide [1-(1,1-dioxydotétrahydro-3-thiophényl)-3,5-diméthyl-1H-pyrazol-4-yl]acétique [French] [ACD/IUPAC Name]
[1-(1,1-DIOXIDOTETRAHYDRO-3-THIENYL)-3,5-DIMETHYL-1H-PYRAZOL-4-YL]ACETIC +
[1-(1,1-dioxidotetrahydro-3-thienyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
[1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
[1-(1,1-Dioxo-tetrahydro-1l6-thiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-acetic acid
[1-(1,1-Dioxo-tetrahydro-1λ*6*-thiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 560.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 292.8±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 66.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.74
    ACD/LogD (pH 5.5): -1.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.03
    ACD/LogD (pH 7.4): -3.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 98 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 58.2±7.0 dyne/cm
    Molar Volume: 181.3±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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  4.453e+004
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1445e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -11.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8546
   Biowin2 (Non-Linear Model)     :   0.8200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1820
   Biowin6 (MITI Non-Linear Model):   0.0418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1631
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 11.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7451 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.17
      Log Koc:  1.326 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+010  hours   (7.772E+008 days)
    Half-Life from Model Lake : 2.035E+011  hours   (8.478E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.27e-006       4.96         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr

    Click to predict properties on the Chemicalize site


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