Found 196 results

Search term: MF = 'C_{21}H_{21}ClN_{4}S'
ChemSpider 2D Image | 2-({[5-Chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | C21H21ClN4S

2-({[5-Chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

  • Molecular FormulaC21H21ClN4S
  • Average mass396.936 Da
  • Monoisotopic mass396.117554 Da
  • ChemSpider ID1453421

More details:

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

2-({[5-Chlor-3-methyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-({[5-Chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-({[5-Chloro-3-méthyl-1-(4-méthylphényl)-1H-pyrazol-4-yl]méthyl}amino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carbonitrile, 2-[[[5-chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]amino]-4,5,6,7-tetrahydro- [ACD/Index Name]
2-[(5-Chloro-3-methyl-1-p-tolyl-1H-pyrazol-4-ylmethyl)-amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile
2-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
890647-69-5 [RN]

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

ZINC02254245 [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: 609.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.3±31.5 °C
    Index of Refraction: 1.691
    Molar Refractivity: 113.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.45
    ACD/LogD (pH 5.5): 5.84
    ACD/BCF (pH 5.5): 16217.57
    ACD/KOC (pH 5.5): 35900.02
    ACD/LogD (pH 7.4): 5.84
    ACD/BCF (pH 7.4): 16217.60
    ACD/KOC (pH 7.4): 35900.10
    Polar Surface Area: 82 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 295.5±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-011  (Modified Grain method)
    Subcooled liquid VP: 6.85E-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):  0.003996
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.683E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -12.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6129
   Biowin2 (Non-Linear Model)     :   0.4528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6713  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7291  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4880
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4584
 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):  9.13E-007 Pa (6.85E-009 mm Hg)
  Log Koa (Koawin est  ): 18.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28 
       Octanol/air (Koa) model:  4.47E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2863 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.409 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    :  8.185E+004
      Log Koc:  4.913 

 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 = 3.377 (BCF = 2384)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.358E+011  hours   (1.816E+010 days)
    Half-Life from Model Lake : 4.754E+012  hours   (1.981E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       6.78e-007       4.82         1000       
   Water     2.35            4.32e+003    1000       
   Soil      75.9            8.64e+003    1000       
   Sediment  21.7            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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