ChemSpider 2D Image | Dimethylglyoxime | C4H8N2O2

Dimethylglyoxime

  • Molecular FormulaC4H8N2O2
  • Average mass116.118 Da
  • Monoisotopic mass116.058578 Da
  • ChemSpider ID10606175
  • Double-bond stereo - Double-bond stereo


More details:






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

Dimethylglyoxime [Wiki]
(2Z,3E)-N,N'-Dihydroxy-2,3-butandiimin [German] [ACD/IUPAC Name]
(2Z,3E)-N,N'-Dihydroxy-2,3-butanediimine [ACD/IUPAC Name]
(2Z,3E)-N,N'-Dihydroxy-2,3-butanediimine [French] [ACD/IUPAC Name]
(2Z,3E)-N,N'-Dihydroxybutane-2,3-diimine
2,3-Butanedione dioxime
2,3-Butanedione, dioxime, (2Z,3E)- [ACD/Index Name]
202-420-1 [EINECS]
95-45-4 [RN]
Diacetyldioxime
More...

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

03858_FLUKA [DBID]
162574_SIAL [DBID]
33133_RIEDEL [DBID]
40390_FLUKA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 271.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.2±6.0 kJ/mol
Flash Point: 158.4±11.9 °C
Index of Refraction: 1.487
Molar Refractivity: 28.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 49.28
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 49.26
Polar Surface Area: 65 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 37.5±7.0 dyne/cm
Molar Volume: 98.8±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-006  (Modified Grain method)
    MP  (exp database):  245.5 deg C
    Subcooled liquid VP: 0.000701 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):  1.238e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  600 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1814.2 mg/L
    Wat Sol (Exper. database match) =  600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -7.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6923
   Biowin2 (Non-Linear Model)     :   0.7957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3675
   Biowin6 (MITI Non-Linear Model):   0.3127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  0.0935 Pa (0.000701 mm Hg)
  Log Koa (Koawin est  ): 8.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-005 
       Octanol/air (Koa) model:  0.000116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00116 
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  0.00921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3346 E-12 cm3/molecule-sec
      Half-Life =    31.970 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.9
      Log Koc:  2.601 

 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 = 0.132 (BCF = 1.356)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+006  hours   (4.226E+004 days)
    Half-Life from Model Lake : 1.107E+007  hours   (4.611E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0181          767          1000       
   Water     33.9            360          1000       
   Soil      66              720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 614 hr




                    

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