ChemSpider 2D Image | 2-Methyl-2-propanyl [2-(3-nitro-1H-1,2,4-triazol-1-yl)ethyl]carbamate | C9H15N5O4

2-Methyl-2-propanyl [2-(3-nitro-1H-1,2,4-triazol-1-yl)ethyl]carbamate

  • Molecular FormulaC9H15N5O4
  • Average mass257.246 Da
  • Monoisotopic mass257.112396 Da
  • ChemSpider ID8575646

More details:

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

[2-(3-Nitro-1H-1,2,4-triazol-1-yl)éthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [2-(3-nitro-1H-1,2,4-triazol-1-yl)ethyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[2-(3-nitro-1H-1,2,4-triazol-1-yl)ethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-(3-nitro-1H-1,2,4-triazol-1-yl)ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 62.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 48.70
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.60
ACD/KOC (pH 7.4): 48.70
Polar Surface Area: 115 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 185.9±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-006  (Modified Grain method)
    Subcooled liquid VP: 7.13E-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):  2808
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.858E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -10.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2156
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2023  (months      )
   Biowin4 (Primary Survey Model) :   3.4084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1083
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0056
 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):  0.00951 Pa (7.13E-005 mm Hg)
  Log Koa (Koawin est  ): 11.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.0484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9793 E-12 cm3/molecule-sec
      Half-Life =     0.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1752
      Log Koc:  3.244 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.994E+009  hours   (8.307E+007 days)
    Half-Life from Model Lake : 2.175E+010  hours   (9.062E+008 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       5.35e-006       19.8         1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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