ChemSpider 2D Image | 5-(4-Bromophenyl)-N-phenyl-1,3,4-thiadiazol-2-amine | C14H10BrN3S

5-(4-Bromophenyl)-N-phenyl-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC14H10BrN3S
  • Average mass332.218 Da
  • Monoisotopic mass330.977875 Da
  • ChemSpider ID4435702

More details:

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

1,3,4-Thiadiazol-2-amine, 5-(4-bromophenyl)-N-phenyl- [ACD/Index Name]
5-(4-Bromophenyl)-N-phenyl-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-(4-Bromophényl)-N-phényl-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
5-(4-Bromphenyl)-N-phenyl-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
2-(Phenylamino)-5-(4-bromophenyl)-1,3,4-thiadiazole
2-phenylamino-5-(4-bromophenyl)-1,3,4-thiadiazole
74959-54-9 [RN]

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

AIDS172666 [DBID]
AIDS-172666 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 456.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.1±29.3 °C
Index of Refraction: 1.702
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2044.55
ACD/KOC (pH 5.5): 8152.33
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2045.21
ACD/KOC (pH 7.4): 8154.96
Polar Surface Area: 66 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 212.9±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-007 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):  2.521
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.017E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -9.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3734
   Biowin2 (Non-Linear Model)     :   0.0295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2161  (months      )
   Biowin4 (Primary Survey Model) :   3.1114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1932
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0824
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 13.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  8.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.2256 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6785
      Log Koc:  3.832 

 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 = 2.453 (BCF = 283.9)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+008  hours   (4.781E+006 days)
    Half-Life from Model Lake : 1.252E+009  hours   (5.216E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.000269        1.73         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.21            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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