ChemSpider 2D Image | 2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-biphenylyl)ethanone | C16H13N3OS2

2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-biphenylyl)ethanone

  • Molecular FormulaC16H13N3OS2
  • Average mass327.424 Da
  • Monoisotopic mass327.049988 Da
  • ChemSpider ID523635

More details:

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

2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-biphenylyl)ethanon [German] [ACD/IUPAC Name]
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-biphenylyl)ethanone [ACD/IUPAC Name]
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-biphénylyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-1-[1,1'-biphenyl]-4-yl- [ACD/Index Name]
2-(5-amino(1,3,4-thiadiazol-2-ylthio))-1-(4-phenylphenyl)ethan-1-one
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-biphenyl-4-yl-ethanone
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(biphenyl-4-yl)ethanone
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1,1'-biphenyl]-4-ylethanone
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{[1,1'-biphenyl]-4-yl}ethan-1-one
More...

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

A2659/0113374 [DBID]
BAS 04847121 [DBID]
BIM-0037574.P001 [DBID]
CBMicro_037530 [DBID]
ZINC00036092 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.3±30.7 °C
Index of Refraction: 1.710
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 278.35
ACD/KOC (pH 5.5): 1956.00
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.52
ACD/KOC (pH 7.4): 1957.19
Polar Surface Area: 122 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 78.0±5.0 dyne/cm
Molar Volume: 232.5±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-011  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  29
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.758E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -14.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4928
   Biowin2 (Non-Linear Model)     :   0.0996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1785
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4483
 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):  5.13E-007 Pa (3.85E-009 mm Hg)
  Log Koa (Koawin est  ): 17.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84 
       Octanol/air (Koa) model:  2.84E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6391 E-12 cm3/molecule-sec
      Half-Life =     0.846 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2157
      Log Koc:  3.334 

 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 = 0.683 (BCF = 4.816)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.46E+012  hours   (2.692E+011 days)
    Half-Life from Model Lake : 7.047E+013  hours   (2.936E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       4.43e-007       20.3         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement