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ChemSpider 2D Image | 2-({[4-(4-Chlorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,3-benzoxazole | C22H15ClN4OS

2-({[4-(4-Chlorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,3-benzoxazole

  • Molecular FormulaC22H15ClN4OS
  • Average mass418.899 Da
  • Monoisotopic mass418.065521 Da
  • ChemSpider ID4028562

More details:

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

2-({[4-(4-Chlorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,3-benzoxazole [ACD/IUPAC Name]
2-({[4-(4-Chlorophényl)-5-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)-1,3-benzoxazole [French] [ACD/IUPAC Name]
2-({[4-(4-Chlorphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,3-benzoxazol [German] [ACD/IUPAC Name]
Benzoxazole, 2-[[[4-(4-chlorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]thio]methyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 614.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.1±34.3 °C
Index of Refraction: 1.719
Molar Refractivity: 118.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7637.46
ACD/KOC (pH 5.5): 20941.13
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7637.80
ACD/KOC (pH 7.4): 20942.05
Polar Surface Area: 82 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 299.2±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-013  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.01803
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.418E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -14.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4938
   Biowin2 (Non-Linear Model)     :   0.0409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0889  (months      )
   Biowin4 (Primary Survey Model) :   3.0829  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4768
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5959
 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):  3E-008 Pa (2.25E-010 mm Hg)
  Log Koa (Koawin est  ): 20.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  6.19E+007 
   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 =  34.1252 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.761 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    :  1.637E+008
      Log Koc:  8.214 

 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 = 3.910 (BCF = 8121)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.264E+013  hours   (5.267E+011 days)
    Half-Life from Model Lake : 1.379E+014  hours   (5.746E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       1.66e-006       7.52         1000       
   Water     2.42            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  47.1            1.3e+004     0          
     Persistence Time: 5.21e+003 hr

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