ChemSpider 2D Image | 4-[4-(BENZYLOXY)PHENYL]-5-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL | C16H15N3OS

4-[4-(BENZYLOXY)PHENYL]-5-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL

  • Molecular FormulaC16H15N3OS
  • Average mass297.375 Da
  • Monoisotopic mass297.093567 Da
  • ChemSpider ID2017187

More details:

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

2,4-Dihydro-5-methyl-4-[4-(phenylmethoxy)phenyl]-3H-1,2,4-triazole-3-thione
306936-82-3 [RN]
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
4-[4-(Benzyloxy)phenyl]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-[4-(Benzyloxy)phenyl]-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-[4-(Benzyloxy)phényl]-5-méthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-[4-(BENZYLOXY)PHENYL]-5-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL
4H-1,2,4-triazole-3-thiol, 5-methyl-4-[4-(phenylmethoxy)phenyl]-
[306936-82-3] [RN]
3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_008651 [DBID]
ZINC00128021 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 439.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.3±29.3 °C
Index of Refraction: 1.650
Molar Refractivity: 87.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 32.71
ACD/KOC (pH 5.5): 397.15
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 2.36
ACD/KOC (pH 7.4): 28.70
Polar Surface Area: 69 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 239.2±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  0.2946
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -6.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0761
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1680
   Biowin6 (MITI Non-Linear Model):   0.0534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2814
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 11.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4807 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2644
      Log Koc:  3.422 

 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 = 3.479 (BCF = 3015)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.997E+004  hours   (4165 days)
    Half-Life from Model Lake : 1.091E+006  hours   (4.545E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.0309          1.28         1000       
   Water     7.7             900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  43              8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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