ChemSpider 2D Image | 2-Phenyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amine | C11H11N3S

2-Phenyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amine

  • Molecular FormulaC11H11N3S
  • Average mass217.290 Da
  • Monoisotopic mass217.067368 Da
  • ChemSpider ID1544230

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

2-Phenyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amin [German] [ACD/IUPAC Name]
2-Phenyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amine [ACD/IUPAC Name]
2-Phényl-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-amine [French] [ACD/IUPAC Name]
2-Phenyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-ylamine
4H-Thieno[3,4-c]pyrazol-3-amine, 2,6-dihydro-2-phenyl- [ACD/Index Name]
95469-88-8 [RN]
2-phenyl-2,6-dihydro-4h-thieno(3,4-c)pyrazol-3-ylamine
2-phenyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine
2-phenyl-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-amine
2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02454957 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 438.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.7±28.7 °C
    Index of Refraction: 1.764
    Molar Refractivity: 62.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.13
    ACD/KOC (pH 5.5): 357.39
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.72
    ACD/KOC (pH 7.4): 365.53
    Polar Surface Area: 69 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 63.0±7.0 dyne/cm
    Molar Volume: 150.9±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  1925
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.302E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -12.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5384
   Biowin2 (Non-Linear Model)     :   0.4540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1623
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2846
 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):  0.004 Pa (3E-005 mm Hg)
  Log Koa (Koawin est  ): 13.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00075 
       Octanol/air (Koa) model:  8.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0264 
       Mackay model           :  0.0566 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4124 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  623.7
      Log Koc:  2.795 

 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 = 0.442 (BCF = 2.768)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.21E+010  hours   (1.754E+009 days)
    Half-Life from Model Lake : 4.593E+011  hours   (1.914E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.44e-007       5.09         1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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