ChemSpider 2D Image | ethyl 3-({[(tert-butoxy)carbonyl]amino}methyl)-1H-1,2,4-triazole-5-carboxylate | C11H18N4O4

ethyl 3-({[(tert-butoxy)carbonyl]amino}methyl)-1H-1,2,4-triazole-5-carboxylate

  • Molecular FormulaC11H18N4O4
  • Average mass270.285 Da
  • Monoisotopic mass270.132813 Da
  • ChemSpider ID8643756

More details:

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

164029-63-4 [RN]
1H-1,2,4-Triazole-3-carboxylic acid, 5-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, ethyl ester [ACD/Index Name]
5-[({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)méthyl]-1H-1,2,4-triazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 3-({[(tert-butoxy)carbonyl]amino}methyl)-1H-1,2,4-triazole-5-carboxylate
Ethyl 5-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-1H-1,2,4-triazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-1H-1,2,4-triazol-3-carboxylat [German] [ACD/IUPAC Name]
5-(tert-Butoxycarbonylamino-methyl)-2H-[1,2,4]triazole-3-carboxylic acid ethyl ester
AGN-PC-0N4Y5A
AKOS016052107
BTQTUIKXCHFDSR-UHFFFAOYSA-N
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.519
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.96
    ACD/KOC (pH 5.5): 124.76
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 4.91
    ACD/KOC (pH 7.4): 102.85
    Polar Surface Area: 106 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 219.8±3.0 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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-006  (Modified Grain method)
    Subcooled liquid VP: 2.22E-005 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):  5623
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -11.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6887
   Biowin2 (Non-Linear Model)     :   0.9266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2713
   Biowin6 (MITI Non-Linear Model):   0.1637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3741
 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):  0.00296 Pa (2.22E-005 mm Hg)
  Log Koa (Koawin est  ): 12.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.601 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0353 
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9685 E-12 cm3/molecule-sec
      Half-Life =     0.894 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  711.8
      Log Koc:  2.852 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.778E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.347  days   
  Kb Half-Life at pH 7:       5.814  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.418E+010  hours   (1.008E+009 days)
    Half-Life from Model Lake : 2.638E+011  hours   (1.099E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.62e-007       21.4         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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