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Search term: HWUIJIOSFJIUGC-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-[(2,4-Dichlorophenyl)sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)-4-quinazolinamine | C18H13Cl2N5S

2-[(2,4-Dichlorophenyl)sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)-4-quinazolinamine

  • Molecular FormulaC18H13Cl2N5S
  • Average mass402.300 Da
  • Monoisotopic mass401.026886 Da
  • ChemSpider ID8398213

More details:

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

2-[(2,4-Dichlorophenyl)sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)-4-quinazolinamine [ACD/IUPAC Name]
2-[(2,4-Dichlorophényl)sulfanyl]-N-(5-méthyl-1H-pyrazol-3-yl)-4-quinazolinamine [French] [ACD/IUPAC Name]
2-[(2,4-Dichlorphenyl)sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)-4-chinazolinamin [German] [ACD/IUPAC Name]
4-Quinazolinamine, 2-[(2,4-dichlorophenyl)thio]-N-(5-methyl-1H-pyrazol-3-yl)- [ACD/Index 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: 652.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.2±34.3 °C
Index of Refraction: 1.757
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11523.50
ACD/KOC (pH 5.5): 27459.53
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12500.49
ACD/KOC (pH 7.4): 29787.62
Polar Surface Area: 92 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 86.7±5.0 dyne/cm
Molar Volume: 260.7±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-013  (Modified Grain method)
    Subcooled liquid VP: 2.68E-010 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):  0.04673
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -12.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0121
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6871  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5229
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3815
 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):  3.57E-008 Pa (2.68E-010 mm Hg)
  Log Koa (Koawin est  ): 18.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84 
       Octanol/air (Koa) model:  4.79E+005 
   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 = 244.2981 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 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    :  4.033E+004
      Log Koc:  4.606 

 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 = 3.630 (BCF = 4264)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+011  hours   (9.356E+009 days)
    Half-Life from Model Lake : 2.449E+012  hours   (1.021E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       3.4e-005        1.05         1000       
   Water     1.76            4.32e+003    1000       
   Soil      68              8.64e+003    1000       
   Sediment  30.3            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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