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ChemSpider 2D Image | 2-Ethoxy-N-methylidyne-2-oxoethanaminium | C5H8NO2

2-Ethoxy-N-methylidyne-2-oxoethanaminium

  • Molecular FormulaC5H8NO2
  • Average mass114.122 Da
  • Monoisotopic mass114.054955 Da
  • ChemSpider ID4886790

  • Charge - Charge

More details:

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

2-Ethoxy-N-methylidin-2-oxoethanaminium [German] [ACD/IUPAC Name]
2-Ethoxy-N-methylidyne-2-oxoethanaminium [ACD/IUPAC Name]
2-Éthoxy-N-méthylidyne-2-oxoéthanaminium [French] [ACD/IUPAC Name]
Ethanaminium, 2-ethoxy-N-methylidyne-2-oxo- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 31 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  86.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.781e+004
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.221E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -2.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9225
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0146  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8450  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8186
   Biowin6 (MITI Non-Linear Model):   0.9299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8659
 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):  1.12E+004 Pa (83.7 mm Hg)
  Log Koa (Koawin est  ): 3.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-010 
       Octanol/air (Koa) model:  4E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.71E-009 
       Mackay model           :  2.15E-008 
       Octanol/air (Koa) model:  3.2E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9512 E-12 cm3/molecule-sec
      Half-Life =     5.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.85
      Log Koc:  1.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.000122 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.189  hours
    Half-Life from Model Lake :      156.7  hours   (6.529 days)

 Removal In Wastewater Treatment:
    Total removal:               7.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                5.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.4            132          1000       
   Water     43              360          1000       
   Soil      42.4            720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 258 hr

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