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Search term: ASWKZGGZMAXNAM-UHFFFAOYSA-O (Found by InChIKey (full match))
ChemSpider 2D Image | 2,3-Diphenyl-5-[(1,2,2,2-tetrachloroethyl)amino]-1,2,4-thiadiazol-2-ium | C16H12Cl4N3S

2,3-Diphenyl-5-[(1,2,2,2-tetrachloroethyl)amino]-1,2,4-thiadiazol-2-ium

  • Molecular FormulaC16H12Cl4N3S
  • Average mass420.163 Da
  • Monoisotopic mass417.950043 Da
  • ChemSpider ID2953251

  • Charge - Charge

More details:

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

1,2,4-Thiadiazolium, 2,3-diphenyl-5-[(1,2,2,2-tetrachloroethyl)amino]- [ACD/Index Name]
2,3-Diphenyl-5-[(1,2,2,2-tetrachlorethyl)amino]-1,2,4-thiadiazol-2-ium [German] [ACD/IUPAC Name]
2,3-Diphenyl-5-[(1,2,2,2-tetrachloroethyl)amino]-1,2,4-thiadiazol-2-ium [ACD/IUPAC Name]
2,3-Diphényl-5-[(1,2,2,2-tétrachloroéthyl)amino]-1,2,4-thiadiazol-2-ium [French] [ACD/IUPAC Name]

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

ChemDiv1_019606 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 57 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-010  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  0.009404
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -11.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0595
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2749  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5871  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5921
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5184
 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):  4.16E-006 Pa (3.12E-008 mm Hg)
  Log Koa (Koawin est  ): 17.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  1.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9478 E-12 cm3/molecule-sec
      Half-Life =     1.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.992E+004
      Log Koc:  4.845 

 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 = 4.157 (BCF = 1.437e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.531E+010  hours   (6.378E+008 days)
    Half-Life from Model Lake :  1.67E+011  hours   (6.958E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       3.13e-006       32.3         1000       
   Water     0.916           4.32e+003    1000       
   Soil      57              8.64e+003    1000       
   Sediment  42.1            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

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