ChemSpider 2D Image | 3-[(2-Bromo-phenylamino)-methyl]-5-phenyl-3H-[1,3,4]oxadiazole-2-thione | C15H12BrN3OS

3-[(2-Bromo-phenylamino)-methyl]-5-phenyl-3H-[1,3,4]oxadiazole-2-thione

  • Molecular FormulaC15H12BrN3OS
  • Average mass362.244 Da
  • Monoisotopic mass360.988434 Da
  • ChemSpider ID938243

More details:

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

1,3,4-Oxadiazole-2(3H)-thione, 3-[[(2-bromophenyl)amino]methyl]-5-phenyl- [ACD/Index Name]
3-[(2-Bromo-phenylamino)-methyl]-5-phenyl-3H-[1,3,4]oxadiazole-2-thione
3-{[(2-Bromophenyl)amino]methyl}-5-phenyl-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
3-{[(2-Bromophényl)amino]méthyl}-5-phényl-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
3-{[(2-Bromphenyl)amino]methyl}-5-phenyl-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
3-{[(2-bromophenyl)amino]methyl}-5-phenyl-1,3,4-oxadiazoline-2-thione

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

BAS 00395365 [DBID]
TimTec1_000083 [DBID]
ZINC00825402 [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: 469.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.8±31.5 °C
Index of Refraction: 1.690
Molar Refractivity: 90.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.51
ACD/KOC (pH 5.5): 1371.69
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.51
ACD/KOC (pH 7.4): 1371.73
Polar Surface Area: 69 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 236.5±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-010  (Modified Grain method)
    Subcooled liquid VP: 6.05E-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):  0.2492
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -7.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3591
   Biowin2 (Non-Linear Model)     :   0.0194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1497  (months      )
   Biowin4 (Primary Survey Model) :   3.0681  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2331
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0564
 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):  8.07E-006 Pa (6.05E-008 mm Hg)
  Log Koa (Koawin est  ): 12.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.372 
       Octanol/air (Koa) model:  0.538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3039 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  475.1
      Log Koc:  2.677 

 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 = 3.196 (BCF = 1571)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.706E+005  hours   (3.627E+004 days)
    Half-Life from Model Lake : 9.497E+006  hours   (3.957E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.032           2.64         1000       
   Water     7.47            1.44e+003    1000       
   Soil      66.5            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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