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Search term: MF = 'C_{20}H_{17}N_{3}OS'
ChemSpider 2D Image | MFCD00717771 | C20H17N3OS

MFCD00717771

  • Molecular FormulaC20H17N3OS
  • Average mass347.434 Da
  • Monoisotopic mass347.109222 Da
  • ChemSpider ID653896

More details:

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

1H-Thieno[2,3-c]pyrazole-5-carboxamide, N,3-dimethyl-N,1-diphenyl- [ACD/Index Name]
MFCD00717771
N,3-DIMETHYL-N,1-DIPHENYL-1H-THIENO(2,3-C)PYRAZOLE-5-CARBOXAMIDE
N,3-Dimethyl-N,1-diphenyl-1H-thieno[2,3-c]pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N,3-Dimethyl-N,1-diphenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide [ACD/IUPAC Name]
N,3-Diméthyl-N,1-diphényl-1H-thiéno[2,3-c]pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
306958-52-1 [RN]
3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid methyl-phenyl-amide
N,3-dimethyl-N,1-diphenylthieno[2,3-c]pyrazole-5-carboxamide

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

BIM-0019545.P001 [DBID]
CBMicro_019579 [DBID]
EU-0068120 [DBID]
ZINC00193298 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 480.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.5±27.3 °C
    Index of Refraction: 1.673
    Molar Refractivity: 103.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1016.06
    ACD/KOC (pH 5.5): 4942.54
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1016.07
    ACD/KOC (pH 7.4): 4942.62
    Polar Surface Area: 66 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 276.8±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-011  (Modified Grain method)
    Subcooled liquid VP: 6.31E-009 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):  2.999
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.043E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -12.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1031
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0626
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7965
 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):  8.41E-007 Pa (6.31E-009 mm Hg)
  Log Koa (Koawin est  ): 16.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57 
       Octanol/air (Koa) model:  1.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2597 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.039E+004
      Log Koc:  4.016 

 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 = 2.303 (BCF = 200.9)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.99E+011  hours   (1.246E+010 days)
    Half-Life from Model Lake : 3.262E+012  hours   (1.359E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       5.54e-006       10.6         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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