ChemSpider 2D Image | 1-Benzyl-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid | C14H12N2O2S

1-Benzyl-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

  • Molecular FormulaC14H12N2O2S
  • Average mass272.322 Da
  • Monoisotopic mass272.061951 Da
  • ChemSpider ID1765625

More details:

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

1-Benzyl-3-methyl-1H-thieno[2,3-c]pyrazol-5-carbonsäure [German] [ACD/IUPAC Name]
1-Benzyl-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid [ACD/IUPAC Name]
1H-Thieno[2,3-c]pyrazole-5-carboxylic acid, 3-methyl-1-(phenylmethyl)- [ACD/Index Name]
3-Methyl-1-(phenylmethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
565171-09-7 [RN]
Acide 1-benzyl-3-méthyl-1H-thiéno[2,3-c]pyrazole-5-carboxylique [French] [ACD/IUPAC Name]
2-(Methylsulfonyl)phenol [ACD/IUPAC Name]
MFCD03980978 [MDL number]

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

Enamine_005374 [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: 506.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 260.1±30.1 °C
    Index of Refraction: 1.699
    Molar Refractivity: 75.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 15.80
    ACD/KOC (pH 5.5): 74.89
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.65
    Polar Surface Area: 83 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 196.2±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.19E-007 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):  11.37
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8422 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 :   7.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.151E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9775
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3140
   Biowin6 (MITI Non-Linear Model):   0.1205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3682
 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):  6.92E-005 Pa (5.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  4.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.61 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4150 E-12 cm3/molecule-sec
      Half-Life =     1.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  590.6
      Log Koc:  2.771 

 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: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+008  hours   (5.375E+006 days)
    Half-Life from Model Lake : 1.407E+009  hours   (5.863E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000173        24.6         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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