ChemSpider 2D Image | 2-(3-Chlorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amine | C11H10ClN3S

2-(3-Chlorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amine

  • Molecular FormulaC11H10ClN3S
  • Average mass251.735 Da
  • Monoisotopic mass251.028397 Da
  • ChemSpider ID1544320

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

2-(3-Chlorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amine [ACD/IUPAC Name]
2-(3-Chlorophényl)-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-amine [French] [ACD/IUPAC Name]
2-(3-Chlorphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amin [German] [ACD/IUPAC Name]
4H-Thieno[3,4-c]pyrazol-3-amine, 2-(3-chlorophenyl)-2,6-dihydro- [ACD/Index Name]
2-(3-Chloro-phenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-ylamine
2-(3-chlorophenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine
2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-amine
2-(3-chlorophenyl)-4H,6H-thieno[3,4-c]pyrazol-3-amine
214542-51-5 [RN]
AC1M1GMS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02455061 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 472.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.6±28.7 °C
    Index of Refraction: 1.775
    Molar Refractivity: 66.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 113.23
    ACD/KOC (pH 5.5): 1024.93
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.27
    ACD/KOC (pH 7.4): 1034.35
    Polar Surface Area: 69 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 64.4±7.0 dyne/cm
    Molar Volume: 160.3±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  352.5
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  485.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.721E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -12.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2115
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2668
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2404
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 14.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  53.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4079 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1010
      Log Koc:  3.004 

 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 = 0.938 (BCF = 8.678)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.111E+010  hours   (2.546E+009 days)
    Half-Life from Model Lake : 6.667E+011  hours   (2.778E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       1.53e-007       5.2          1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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