ChemSpider 2D Image | (E)-1-(2,2-Dimethyl-1-oxido-2H-imidazol-4-yl)-N-hydroxymethanimine | C6H9N3O2

(E)-1-(2,2-Dimethyl-1-oxido-2H-imidazol-4-yl)-N-hydroxymethanimine

  • Molecular FormulaC6H9N3O2
  • Average mass155.155 Da
  • Monoisotopic mass155.069473 Da
  • ChemSpider ID17945262
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1-(2,2-Dimethyl-1-oxido-2H-imidazol-4-yl)-N-hydroxymethanimin [German] [ACD/IUPAC Name]
(E)-1-(2,2-Dimethyl-1-oxido-2H-imidazol-4-yl)-N-hydroxymethanimine [ACD/IUPAC Name]
(E)-1-(2,2-Diméthyl-1-oxydo-2H-imidazol-4-yl)-N-hydroxyméthanimine [French] [ACD/IUPAC Name]
2H-Imidazole-4-carboxaldehyde, 2,2-dimethyl-, oxime, 1-oxide [ACD/Index Name]
(E)-4-((hydroxyimino)methyl)-2,2-dimethyl-2H-imidazole 1-oxide
136440-09-0 [RN]
4-((hydroxyimino)methyl)-2,2-dimethyl-2-hydroimidazol-1-ol
c6h9n3o2

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 311.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.1±6.0 kJ/mol
Flash Point: 142.2±23.2 °C
Index of Refraction: 1.580
Molar Refractivity: 39.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 76.44
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.97
ACD/KOC (pH 7.4): 75.75
Polar Surface Area: 74 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 118.9±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) =  -2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-012  (Modified Grain method)
    Subcooled liquid VP: 4.67E-010 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):  1e+006
       log Kow used: -2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.35  (KowWin est)
  Log Kaw used:  -13.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4893
   Biowin2 (Non-Linear Model)     :   0.2825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2685
   Biowin6 (MITI Non-Linear Model):   0.1796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2214
 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):  6.23E-008 Pa (4.67E-010 mm Hg)
  Log Koa (Koawin est  ): 11.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.2 
       Octanol/air (Koa) model:  0.0411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2479 E-12 cm3/molecule-sec
      Half-Life =     2.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2060
      Log Koc:  3.314 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+012  hours   (4.669E+010 days)
    Half-Life from Model Lake : 1.222E+013  hours   (5.093E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.3e-005        60.4         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement