ChemSpider 2D Image | (2E)-N-(2-{[3-(Dimethylamino)propyl]amino}ethyl)-2-(hydroxyimino)acetamide | C9H20N4O2

(2E)-N-(2-{[3-(Dimethylamino)propyl]amino}ethyl)-2-(hydroxyimino)acetamide

  • Molecular FormulaC9H20N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5280539

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(2-{[3-(Dimethylamino)propyl]amino}ethyl)-2-(hydroxyimino)acetamid [German] [ACD/IUPAC Name]
(2E)-N-(2-{[3-(Dimethylamino)propyl]amino}ethyl)-2-(hydroxyimino)acetamide [ACD/IUPAC Name]
(2E)-N-(2-{[3-(Diméthylamino)propyl]amino}éthyl)-2-(hydroxyimino)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[2-[[3-(dimethylamino)propyl]amino]ethyl]-2-(hydroxyimino)-, (2E)- [ACD/Index Name]
(2E)-N-(2-{[3-(dimethylamino)propyl]amino}ethyl)-2-(hydroxyimino)ethanamide

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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-007 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):  4286
       log Kow used: -0.45 (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 :   7.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.389E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.45  (KowWin est)
  Log Kaw used:  -15.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8033
   Biowin2 (Non-Linear Model)     :   0.8199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3410
   Biowin6 (MITI Non-Linear Model):   0.1335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8244
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 15.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.6599 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  752
      Log Koc:  2.876 

 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: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+014  hours   (4.647E+012 days)
    Half-Life from Model Lake : 1.217E+015  hours   (5.07E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.01e-010       1.45         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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