Found 1954 results

Search term: MF = 'C_{20}H_{17}N_{3}OS'
ChemSpider 2D Image | 4-benzyl-5-[(naphthalen-1-yloxy)methyl]-4H-1,2,4-triazole-3-thiol | C20H17N3OS

4-benzyl-5-[(naphthalen-1-yloxy)methyl]-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC20H17N3OS
  • Average mass347.434 Da
  • Monoisotopic mass347.109222 Da
  • ChemSpider ID815415

More details:

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-[(1-naphthalenyloxy)methyl]-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-5-[(1-naphthyloxy)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Benzyl-5-[(1-naphthyloxy)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Benzyl-5-[(1-naphtyloxy)méthyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-benzyl-5-[(naphthalen-1-yloxy)methyl]-4H-1,2,4-triazole-3-thiol
573943-07-4 [RN]
4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione
4-Benzyl-5-((naphthalen-1-yloxy)methyl)-4H-1,2,4-triazole-3-thiol
4-Benzyl-5-(naphthalen-1-yloxymethyl)-4H-[1,2,4]triazole-3-thiol
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
More...

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

ZINC00530127 [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: 523.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.2±32.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 103.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 204.74
    ACD/KOC (pH 5.5): 1567.60
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 139.96
    ACD/KOC (pH 7.4): 1071.58
    Polar Surface Area: 69 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 275.8±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 2.89E-010 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):  0.09948
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.917E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -8.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0523
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0927
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4621
 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):  3.85E-008 Pa (2.89E-010 mm Hg)
  Log Koa (Koawin est  ): 14.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.9 
       Octanol/air (Koa) model:  83.8 
   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 = 349.5391 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.032 Min
   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    :  1.503E+005
      Log Koc:  5.177 

 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 = 3.637 (BCF = 4332)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.566E+007  hours   (1.486E+006 days)
    Half-Life from Model Lake : 3.891E+008  hours   (1.621E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0162          0.734        1000       
   Water     6.17            900          1000       
   Soil      43.6            1.8e+003     1000       
   Sediment  50.2            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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