Found 72 results

Search term: MF = 'C_{19}H_{14}Cl_{2}N_{4}S'
ChemSpider 2D Image | 4-[(2,6-Dichlorobenzyl)sulfanyl]-1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine | C19H14Cl2N4S

4-[(2,6-Dichlorobenzyl)sulfanyl]-1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC19H14Cl2N4S
  • Average mass401.312 Da
  • Monoisotopic mass400.031616 Da
  • ChemSpider ID1539411

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine, 4-[[(2,6-dichlorophenyl)methyl]thio]-1-(4-methylphenyl)- [ACD/Index Name]
4-[(2,6-Dichlorbenzyl)sulfanyl]-1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
4-[(2,6-Dichlorobenzyl)sulfanyl]-1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
4-[(2,6-Dichlorobenzyl)sulfanyl]-1-(4-méthylphényl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
4-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidine
848990-60-3 [RN]

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

ZINC02446752 [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: 516.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.2±30.1 °C
    Index of Refraction: 1.709
    Molar Refractivity: 109.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.54
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 5285.98
    ACD/KOC (pH 5.5): 16089.99
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5288.11
    ACD/KOC (pH 7.4): 16096.44
    Polar Surface Area: 69 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 281.5±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  0.0552
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.411E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -11.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2463
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8243  (months      )
   Biowin4 (Primary Survey Model) :   2.8695  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4097
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2064
 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):  5.12E-007 Pa (3.84E-009 mm Hg)
  Log Koa (Koawin est  ): 17.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86 
       Octanol/air (Koa) model:  5.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.7492 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.568E+005
      Log Koc:  5.410 

 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 = 3.570 (BCF = 3716)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.977E+010  hours   (1.24E+009 days)
    Half-Life from Model Lake : 3.248E+011  hours   (1.353E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       4.27e-005       1.21         1000       
   Water     3.85            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  36.3            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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