ChemSpider 2D Image | 5-[(4-Biphenylyloxy)methyl]-4-(4-iodophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C21H16IN3OS

5-[(4-Biphenylyloxy)methyl]-4-(4-iodophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC21H16IN3OS
  • Average mass485.341 Da
  • Monoisotopic mass485.005859 Da
  • ChemSpider ID2314302

More details:

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

3H-1,2,4-Triazole-3-thione, 5-[([1,1'-biphenyl]-4-yloxy)methyl]-2,4-dihydro-4-(4-iodophenyl)- [ACD/Index Name]
5-[(4-Biphenylyloxy)methyl]-4-(4-iodophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-[(4-Biphénylyloxy)méthyl]-4-(4-iodophényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-[(4-Biphenylyloxy)methyl]-4-(4-iodphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
3H-1,2,4-Triazole-3-thione, 5-(((1,1'-biphenyl)-4-yloxy)methyl)-2,4-dihydro-4-(4-iodophenyl)-
5-(4-Biphenoxymethyl)-1-(4-iodophenyl)-1H-1,2,4-triazole-2-thiol
5-(4-BIPHENOXYMETHYL)-1-(P-IODOPHENYL)S-TRIAZOLE-3-THIOL
68869-51-2 [RN]
s-Triazole-2-thiol, 5-(4-biphenoxymethyl)-1-(p-iodophenyl)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 579.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.2±32.9 °C
Index of Refraction: 1.707
Molar Refractivity: 120.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 124.22
ACD/KOC (pH 5.5): 623.05
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 10.78
ACD/KOC (pH 7.4): 54.07
Polar Surface Area: 69 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 309.5±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) =  7.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-015  (Modified Grain method)
    Subcooled liquid VP: 5.87E-012 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):  0.0001895
       log Kow used: 7.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7534e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.107E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.81  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2280
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9914  (months      )
   Biowin4 (Primary Survey Model) :   3.3079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6377
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5502
 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):  7.83E-010 Pa (5.87E-012 mm Hg)
  Log Koa (Koawin est  ): 15.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E+003 
       Octanol/air (Koa) model:  2.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.1681 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.986E+004
      Log Koc:  4.999 

 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 = 3.698 (BCF = 4992)
       log Kow used: 7.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.962E+006  hours   (3.318E+005 days)
    Half-Life from Model Lake : 8.686E+007  hours   (3.619E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.017           1.87         1000       
   Water     1.4             1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.77e+003 hr

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