ChemSpider 2D Image | 1-(1,1-dioxidotetrahydrothien-3-yl)-3-methyl-1H-pyrazol-5-amine | C8H13N3O2S

1-(1,1-dioxidotetrahydrothien-3-yl)-3-methyl-1H-pyrazol-5-amine

  • Molecular FormulaC8H13N3O2S
  • Average mass215.273 Da
  • Monoisotopic mass215.072845 Da
  • ChemSpider ID2052704

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

1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3-methyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3-methyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-(1,1-dioxidotetrahydrothien-3-yl)-3-methyl-1H-pyrazol-5-amine
1-(1,1-Dioxydotétrahydro-3-thiophényl)-3-méthyl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1H-Pyrazol-5-amine, 3-methyl-1-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
MFCD05668167 [MDL number]
[27280-97-3]
1-(1,1-Dioxidotetrahydro-3-thienyl)-3-methyl-1H-pyrazol-5-amine
1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-pyrazol-5-ylamine
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3940/0167751 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 513.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.3±30.1 °C
Index of Refraction: 1.704
Molar Refractivity: 52.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.73
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.84
Polar Surface Area: 86 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 66.3±7.0 dyne/cm
Molar Volume: 136.1±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-006  (Modified Grain method)
    Subcooled liquid VP: 4.79E-005 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):  2.164e+005
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.730E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -10.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4660
   Biowin2 (Non-Linear Model)     :   0.2013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0353
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2295
 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):  0.00639 Pa (4.79E-005 mm Hg)
  Log Koa (Koawin est  ): 9.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  0.000366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0362 
       Octanol/air (Koa) model:  0.0284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.3886 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.45
      Log Koc:  1.331 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.253E+008  hours   (1.772E+007 days)
    Half-Life from Model Lake : 4.639E+009  hours   (1.933E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.89e-005       1.2          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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