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ChemSpider 2D Image | 2-[(4-Bromobenzyl)sulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole | C16H13BrN2O2S

2-[(4-Bromobenzyl)sulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

  • Molecular FormulaC16H13BrN2O2S
  • Average mass377.256 Da
  • Monoisotopic mass375.988098 Da
  • ChemSpider ID2000242

More details:






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

1,3,4-Oxadiazole, 2-[[(4-bromophenyl)methyl]thio]-5-(4-methoxyphenyl)- [ACD/Index Name]
2-[(4-Brombenzyl)sulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-[(4-Bromobenzyl)sulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[(4-Bromobenzyl)sulfanyl]-5-(4-méthoxyphényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(4-Bromo-benzylsulfanyl)-5-(4-methoxy-phenyl)-[1,3,4]oxadiazole

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

Density: 1.6±0.1 g/cm3
Boiling Point: 513.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 264.5±32.9 °C
Index of Refraction: 1.672
Molar Refractivity: 91.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3778.95
ACD/KOC (pH 5.5): 12655.40
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3778.95
ACD/KOC (pH 7.4): 12655.40
Polar Surface Area: 73 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 243.1±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-010  (Modified Grain method)
    Subcooled liquid VP: 6.49E-008 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):  0.6945
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.668E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5895
   Biowin2 (Non-Linear Model)     :   0.1446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1714  (months      )
   Biowin4 (Primary Survey Model) :   3.2271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0377
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1638
 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):  8.65E-006 Pa (6.49E-008 mm Hg)
  Log Koa (Koawin est  ): 13.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9726 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.33E+004
      Log Koc:  4.727 

 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 = 2.712 (BCF = 515.5)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.321E+007  hours   (3.884E+006 days)
    Half-Life from Model Lake : 1.017E+009  hours   (4.237E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00105         8.86         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.58            1.3e+004     0          
     Persistence Time: 3.05e+003 hr




                    

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