ChemSpider 2D Image | 5-(N-tert-Butoxycarbonylaminomethyl)-4-phenyl-1,2,4-triazole-3-thiol | C14H18N4O2S

5-(N-tert-Butoxycarbonylaminomethyl)-4-phenyl-1,2,4-triazole-3-thiol

  • Molecular FormulaC14H18N4O2S
  • Average mass306.383 Da
  • Monoisotopic mass306.115051 Da
  • ChemSpider ID2017321

More details:

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

[(4-Phényl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)méthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]carbamat [German] [ACD/IUPAC Name]
306935-45-5 [RN]
5-(N-tert-Butoxycarbonylaminomethyl)-4-phenyl-1,2,4-triazole-3-thiol
Carbamic acid, [(4,5-dihydro-4-phenyl-5-thioxo-1H-1,2,4-triazol-3-yl)methyl]-, 1,1-dimethylethyl ester
Carbamic acid, N-[(4,5-dihydro-4-phenyl-5-thioxo-1H-1,2,4-triazol-3-yl)methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl N-[(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
[306935-45-5] [RN]
MFCD01570689 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_005122 [DBID]
ZINC00161670 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 84.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 56.04
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.32
Polar Surface Area: 98 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 241.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-010  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  3.386
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.512E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -9.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8355
   Biowin2 (Non-Linear Model)     :   0.9194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2311  (months      )
   Biowin4 (Primary Survey Model) :   3.6562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0432
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5377
 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):  5.57E-006 Pa (4.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.538 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.3728 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  523.4
      Log Koc:  2.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.476 (BCF = 299)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.764E+008  hours   (7.349E+006 days)
    Half-Life from Model Lake : 1.924E+009  hours   (8.018E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.000791        1.16         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.39            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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