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ChemSpider 2D Image | N-[4-({4-[(5-Methyl-1H-pyrazol-3-yl)amino]-2-quinazolinyl}sulfanyl)phenyl]methanesulfonamide | C19H18N6O2S2

N-[4-({4-[(5-Methyl-1H-pyrazol-3-yl)amino]-2-quinazolinyl}sulfanyl)phenyl]methanesulfonamide

  • Molecular FormulaC19H18N6O2S2
  • Average mass426.515 Da
  • Monoisotopic mass426.093262 Da
  • ChemSpider ID8335027

More details:

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

Methanesulfonamide, N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-quinazolinyl]thio]phenyl]- [ACD/Index Name]
N-[4-({4-[(5-Methyl-1H-pyrazol-3-yl)amino]-2-chinazolinyl}sulfanyl)phenyl]methansulfonamid [German] [ACD/IUPAC Name]
N-[4-({4-[(5-Methyl-1H-pyrazol-3-yl)amino]-2-quinazolinyl}sulfanyl)phenyl]methanesulfonamide [ACD/IUPAC Name]
N-[4-({4-[(5-Méthyl-1H-pyrazol-3-yl)amino]-2-quinazolinyl}sulfanyl)phényl]méthanesulfonamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 724.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 392.0±35.7 °C
Index of Refraction: 1.748
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 135.50
ACD/KOC (pH 5.5): 1124.22
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 48.43
ACD/KOC (pH 7.4): 401.85
Polar Surface Area: 146 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 90.5±5.0 dyne/cm
Molar Volume: 281.3±5.0 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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-015  (Modified Grain method)
    Subcooled liquid VP: 2.4E-012 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):  2.027
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  398.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.583E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -16.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3654
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0468  (months      )
   Biowin4 (Primary Survey Model) :   3.0555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5986
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7519
 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):  3.2E-010 Pa (2.4E-012 mm Hg)
  Log Koa (Koawin est  ): 19.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E+003 
       Octanol/air (Koa) model:  9.89E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.3589 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.415E+004
      Log Koc:  4.383 

 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 = 2.018 (BCF = 104.1)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.87E+014  hours   (2.446E+013 days)
    Half-Life from Model Lake : 6.403E+015  hours   (2.668E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       7.59e-006       1.05         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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