ChemSpider 2D Image | 5-(2-METHOXY-PHENYL)-4-(4-METHOXY-PHENYL)-4H-(1,2,4)TRIAZOLE-3-THIOL | C16H15N3O2S

5-(2-METHOXY-PHENYL)-4-(4-METHOXY-PHENYL)-4H-(1,2,4)TRIAZOLE-3-THIOL

  • Molecular FormulaC16H15N3O2S
  • Average mass313.374 Da
  • Monoisotopic mass313.088501 Da
  • ChemSpider ID746940

More details:

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)- [ACD/Index Name]
483283-17-6 [RN]
5-(2-Methoxyphenyl)-4-(4-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(2-Methoxyphenyl)-4-(4-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(2-Méthoxyphényl)-4-(4-méthoxyphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(2-METHOXY-PHENYL)-4-(4-METHOXY-PHENYL)-4H-(1,2,4)TRIAZOLE-3-THIOL
MFCD02246710 [MDL number]
[483283-17-6] [RN]
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
4-(4-methoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02563540 [DBID]
ZINC00407305 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 518.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.5±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 88.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 25.74
    ACD/KOC (pH 5.5): 206.72
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 1.07
    ACD/KOC (pH 7.4): 8.56
    Polar Surface Area: 88 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 244.8±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-011  (Modified Grain method)
    Subcooled liquid VP: 9.4E-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):  0.5319
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.822E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -7.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0723
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3635
   Biowin6 (MITI Non-Linear Model):   0.1203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2983
 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):  1.25E-006 Pa (9.4E-009 mm Hg)
  Log Koa (Koawin est  ): 12.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.2278 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1114
      Log Koc:  3.047 

 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 = 3.163 (BCF = 1457)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.314E+006  hours   (9.64E+004 days)
    Half-Life from Model Lake : 2.524E+007  hours   (1.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.0331          1.18         1000       
   Water     11              900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  26.4            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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