ChemSpider 2D Image | N',2-Dihydroxyethanimidamide | C2H6N2O2

N',2-Dihydroxyethanimidamide

  • Molecular FormulaC2H6N2O2
  • Average mass90.081 Da
  • Monoisotopic mass90.042931 Da
  • ChemSpider ID2691362

More details:

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

(1Z)-N',2-Dihydroxyethanimidamide
Ethanimidamide, N',2-dihydroxy- [ACD/Index Name]
ethanimidamide, N',2-dihydroxy-, (1Z)-
N',2-Dihydroxyethanimidamid [German] [ACD/IUPAC Name]
N',2-Dihydroxyethanimidamide [ACD/IUPAC Name]
N',2-Dihydroxyéthanimidamide [French] [ACD/IUPAC Name]
(1e)-n,2-dihydroxyethanimidamide
(1E)-N',2-dihydroxyethanimidamide|ethanimidamide, N',2-dihydroxy-, (1E)-
(1z)-n,2-dihydroxyethanimidamide
1353090-53-5 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 335.5±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±6.0 kJ/mol
    Flash Point: 156.7±28.4 °C
    Index of Refraction: 1.525
    Molar Refractivity: 18.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.40
    ACD/LogD (pH 5.5): -1.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.86
    ACD/LogD (pH 7.4): -1.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.07
    Polar Surface Area: 79 Å2
    Polarizability: 7.3±0.5 10-24cm3
    Surface Tension: 63.5±7.0 dyne/cm
    Molar Volume: 60.2±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) =  -2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00267  (Modified Grain method)
    Subcooled liquid VP: 0.00285 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: -2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.165E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.22  (KowWin est)
  Log Kaw used:  -12.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8634
   Biowin2 (Non-Linear Model)     :   0.9452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8472  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6547
   Biowin6 (MITI Non-Linear Model):   0.7956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9948
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.38 Pa (0.00285 mm Hg)
  Log Koa (Koawin est  ): 9.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-006 
       Octanol/air (Koa) model:  0.00164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000285 
       Mackay model           :  0.000631 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1609 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.973
      Log Koc:  0.473 

 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: -2.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+010  hours   (1.048E+009 days)
    Half-Life from Model Lake : 2.743E+011  hours   (1.143E+010 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       5.21e-007       10.2         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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