ChemSpider 2D Image | Isobutyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamate | C11H18N4O4

Isobutyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamate

  • Molecular FormulaC11H18N4O4
  • Average mass270.285 Da
  • Monoisotopic mass270.132813 Da
  • ChemSpider ID13172558

More details:

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

[2-(2-Méthyl-5-nitro-1H-imidazol-1-yl)éthyl]carbamate d'isobutyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamate [ACD/IUPAC Name]
Isobutyl-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamat [German] [ACD/IUPAC Name]
2-methylpropyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
944772-61-6 [RN]
AGN-PC-00S1IS
AI-204/31684050
isobutyl (2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamate
isobutyl 2-{5-nitro-2-methyl-1H-imidazol-1-yl}ethylcarbamate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 472.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.5±23.2 °C
    Index of Refraction: 1.569
    Molar Refractivity: 68.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.60
    ACD/KOC (pH 5.5): 103.75
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.61
    ACD/KOC (pH 7.4): 103.88
    Polar Surface Area: 102 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 208.0±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-007  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  149.6
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1197.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.209E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -10.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4480
   Biowin2 (Non-Linear Model)     :   0.1479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1750
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0922
 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):  0.000543 Pa (4.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00553 
       Octanol/air (Koa) model:  0.448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6921 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.1
      Log Koc:  2.617 

 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 = 0.828 (BCF = 6.737)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.52E+008  hours   (3.133E+007 days)
    Half-Life from Model Lake : 8.204E+009  hours   (3.418E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       1.55e-005       10.4         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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