ChemSpider 2D Image | (2E)-1-Methyl-2-(nitrosomethylene)-3-{[(2Z)-2-penten-1-yloxy]methyl}-2,3-dihydro-1H-imidazole | C11H17N3O2

(2E)-1-Methyl-2-(nitrosomethylene)-3-{[(2Z)-2-penten-1-yloxy]methyl}-2,3-dihydro-1H-imidazole

  • Molecular FormulaC11H17N3O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5288763

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-Methyl-2-(nitrosomethylen)-3-{[(2Z)-2-penten-1-yloxy]methyl}-2,3-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
(2E)-1-Methyl-2-(nitrosomethylene)-3-{[(2Z)-2-penten-1-yloxy]methyl}-2,3-dihydro-1H-imidazole [ACD/IUPAC Name]
(2E)-1-Méthyl-2-(nitrosométhylène)-3-{[(2Z)-2-pentén-1-yloxy]méthyl}-2,3-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 2,3-dihydro-1-methyl-2-(nitrosomethylene)-3-[[(2Z)-2-penten-1-yloxy]methyl]-, (2E)- [ACD/Index Name]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00052  (Modified Grain method)
    Subcooled liquid VP: 0.00297 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):  144.9
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9463e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0082
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0597
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3374
 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):  0.396 Pa (0.00297 mm Hg)
  Log Koa (Koawin est  ): 8.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-006 
       Octanol/air (Koa) model:  3.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000274 
       Mackay model           :  0.000606 
       Octanol/air (Koa) model:  0.00265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.5237 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 296.1237 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.691 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.006 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.350000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.350000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   123.613 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    81.093 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00044 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  429
      Log Koc:  2.632 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.426 (BCF = 26.69)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8414  hours   (350.6 days)
    Half-Life from Model Lake : 9.191E+004  hours   (3830 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0295          0.621        1000       
   Water     20.8            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.283           8.1e+003     0          
     Persistence Time: 996 hr

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