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Search term: CNLVYZSUMYQALH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(4-BROMOPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE | C14H9BrN2O

2-(4-BROMOPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE

  • Molecular FormulaC14H9BrN2O
  • Average mass301.138 Da
  • Monoisotopic mass299.989807 Da
  • ChemSpider ID80246

More details:

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

1,3,4-Oxadiazole, 2-(4-bromophenyl)-5-phenyl- [ACD/Index Name]
2-(4-BROMOPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE [ACD/IUPAC Name]
2-(4-Bromophényl)-5-phényl-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(4-Bromphenyl)-5-phenyl-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
21510-43-0 [RN]
244-413-6 [EINECS]
[21510-43-0] [RN]
5-(4-bromophenyl)-2-phenyl-1,3,4-oxadiazole
5-(Methylthio)-1H-indole
QB-7567

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

MFCD00050997 [DBID]
553646_ALDRICH [DBID]
NSC89572 [DBID]
ZINC00085624 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 418.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 207.0±29.3 °C
Index of Refraction: 1.614
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1178.69
ACD/KOC (pH 5.5): 5496.78
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1178.69
ACD/KOC (pH 7.4): 5496.78
Polar Surface Area: 39 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 205.4±3.0 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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.47E-006 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):  16.62
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -6.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6219
   Biowin2 (Non-Linear Model)     :   0.2412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0570
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 9.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3582 E-12 cm3/molecule-sec
      Half-Life =     1.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.247E+004
      Log Koc:  4.352 

 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 = 1.880 (BCF = 75.92)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.51E+005  hours   (6290 days)
    Half-Life from Model Lake : 1.647E+006  hours   (6.863E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.0744          30.7         1000       
   Water     12.4            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.629           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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