ChemSpider 2D Image | 2-[5-(2-Amino-5-bromophenyl)-1,3,4-oxadiazol-2-yl]phenol | C14H10BrN3O2

2-[5-(2-Amino-5-bromophenyl)-1,3,4-oxadiazol-2-yl]phenol

  • Molecular FormulaC14H10BrN3O2
  • Average mass332.152 Da
  • Monoisotopic mass330.995636 Da
  • ChemSpider ID12270917

More details:

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

2-[5-(2-Amino-5-bromophenyl)-1,3,4-oxadiazol-2-yl]phenol [ACD/IUPAC Name]
2-[5-(2-Amino-5-bromophényl)-1,3,4-oxadiazol-2-yl]phénol [French] [ACD/IUPAC Name]
2-[5-(2-Amino-5-bromphenyl)-1,3,4-oxadiazol-2-yl]phenol [German] [ACD/IUPAC Name]
Phenol, 2-[5-(2-amino-5-bromophenyl)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
(6E)-6-[5-(2-amino-5-bromophenyl)-3H-1,3,4-oxadiazol-2-ylidene]cyclohexa-2,4-dien-1-one
2-(5-(2-amino-5-bromophenyl)-1,3,4-oxadiazol-2-yl)phenol
2-[5-(2-Amino-5-bromo-phenyl)-[1,3,4]oxadiazol-2-yl]-phenol
915907-31-2 [RN]
AGN-PC-00ZWJ1
ZINC06697835

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 511.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 263.0±32.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 77.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 172.32
    ACD/KOC (pH 5.5): 1385.63
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 117.42
    ACD/KOC (pH 7.4): 944.16
    Polar Surface Area: 85 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 66.0±3.0 dyne/cm
    Molar Volume: 206.1±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 2.13E-009 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):  646.5
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2667.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -13.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3611
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1463  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1452
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0290
 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):  2.84E-007 Pa (2.13E-009 mm Hg)
  Log Koa (Koawin est  ): 15.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  2.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9904 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.027E+004
      Log Koc:  4.011 

 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 = 0.805 (BCF = 6.375)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.32E+012  hours   (1.8E+011 days)
    Half-Life from Model Lake : 4.713E+013  hours   (1.964E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.44e-006       5.14         1000       
   Water     24              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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