ChemSpider 2D Image | 4-Allyl-5-(benzyloxy)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C12H13N3OS

4-Allyl-5-(benzyloxy)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC12H13N3OS
  • Average mass247.316 Da
  • Monoisotopic mass247.077927 Da
  • ChemSpider ID702346

More details:






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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(phenylmethoxy)-4-(2-propen-1-yl)- [ACD/Index Name]
4-Allyl-5-(benzyloxy)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Allyl-5-(benzyloxy)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Allyl-5-(benzyloxy)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
3-phenylmethoxy-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
433971-43-8 [RN]
4-allyl-3-benzoxy-1H-1,2,4-triazole-5-thione
4-Allyl-5-benzyloxy-4H-[1,2,4]triazole-3-thiol
5-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
Benzoic acid, 4-(aminomethyl)- (9CI)

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

AJ-292/41080021 [DBID]
ChemDiv3_005217 [DBID]
ZINC00310659 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 333.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±3.0 kJ/mol
    Flash Point: 155.2±28.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 71.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.39
    ACD/KOC (pH 5.5): 489.20
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 6.40
    ACD/KOC (pH 7.4): 75.62
    Polar Surface Area: 69 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 203.3±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) =  2.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  444.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
        Subcooled liquid VP: 6.73E-007 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):  98.69
           log Kow used: 2.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  38.926 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.39E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.517E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.80  (KowWin est)
      Log Kaw used:  -7.465  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.265
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9680
       Biowin2 (Non-Linear Model)     :   0.9818
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6204  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7012  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1564
       Biowin6 (MITI Non-Linear Model):   0.0608
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1927
     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):  8.97E-005 Pa (6.73E-007 mm Hg)
      Log Koa (Koawin est  ): 10.265
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0334 
           Octanol/air (Koa) model:  0.00452 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.547 
           Mackay model           :  0.728 
           Octanol/air (Koa) model:  0.266 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 174.5287 E-12 cm3/molecule-sec
          Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.735 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  268.2
          Log Koc:  2.429 
    
     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 = 1.459 (BCF = 28.77)
           log Kow used: 2.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.097E+006  hours   (4.573E+004 days)
        Half-Life from Model Lake : 1.197E+007  hours   (4.988E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.31  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.20  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       0.0136          1.38         1000       
       Water     15.2            900          1000       
       Soil      84.6            1.8e+003     1000       
       Sediment  0.224           8.1e+003     0          
         Persistence Time: 1.51e+003 hr
    
    
    
    
                        

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