ChemSpider 2D Image | TERT-BUTYLN-[(5-MERCAPTO-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]CARBAMATE | C9H16N4O2S

TERT-BUTYLN-[(5-MERCAPTO-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]CARBAMATE

  • Molecular FormulaC9H16N4O2S
  • Average mass244.314 Da
  • Monoisotopic mass244.099396 Da
  • ChemSpider ID643912

More details:

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

[(4-Méthyl-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-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]carbamat [German] [ACD/IUPAC Name]
519056-65-6 [RN]
Carbamic acid, [(4,5-dihydro-4-methyl-5-thioxo-1H-1,2,4-triazol-3-yl)methyl]-, 1,1-dimethylethyl ester
Carbamic acid, N-[(4,5-dihydro-4-methyl-5-thioxo-1H-1,2,4-triazol-3-yl)methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
TERT-BUTYL N-[(5-MERCAPTO-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]CARBAMATE
TERT-BUTYLN-[(5-MERCAPTO-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]CARBAMATE
(tert-butoxy)-N-[(4-methyl-5-sulfanyl(1,2,4-triazol-3-yl))methyl]carboxamide
[519056-65-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09858288 [DBID]
CCRIS 4693 [DBID]
ZINC00161658 [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: 1.595
    Molar Refractivity: 63.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.18
    ACD/LogD (pH 7.4): -0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 188.3±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-008  (Modified Grain method)
    Subcooled liquid VP: 2.67E-006 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):  505.7
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1266.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.679E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -9.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7370
   Biowin2 (Non-Linear Model)     :   0.8201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1871
   Biowin6 (MITI Non-Linear Model):   0.0898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3583
 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):  0.000356 Pa (2.67E-006 mm Hg)
  Log Koa (Koawin est  ): 11.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00843 
       Octanol/air (Koa) model:  0.237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.0828 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.9
      Log Koc:  2.004 

 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 = 0.834 (BCF = 6.825)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.69E+008  hours   (1.538E+007 days)
    Half-Life from Model Lake : 4.026E+009  hours   (1.677E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       3.34e-005       1.81         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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