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(1E)-N-Hydroxyethaniminium

ChemSpider ID: 10445989
Molecular Formula: C₂H₆NO
Monoisotopic mass: 60.044392 Da
Systematic name

(1E)-N-Hydroxyethaniminium
SMILES and InChIs

SMILES:

C\C=[NH+]\O Copied

Std. InChI:

InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/p+1/b3-2+ Copied

Std. InChIKey:

FZENGILVLUJGJX-NSCUHMNNSA-O Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:		# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.13	ACD/LogD (pH 7.4):	-0.13
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	20.24	ACD/KOC (pH 7.4):	20.24
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	1	Polar Surface Area:	34.2 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	40 °C	Enthalpy of Vaporization:	38.94 kJ/mol
Boiling Point:	114.5 °C at 760 mmHg	Vapour Pressure:	13 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.21
    Log Kow (Exper. database match) =  -0.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55  (Modified Grain method)
    MP  (exp database):  45 deg C
    BP  (exp database):  115 deg C
    Subcooled liquid VP: 8.44 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):  1.772e+005
       log Kow used: -0.13 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.434E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (exp database)
  Log Kaw used:  -3.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7194
   Biowin2 (Non-Linear Model)     :   0.8975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4862
   Biowin6 (MITI Non-Linear Model):   0.6770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5907
 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):  1.13E+003 Pa (8.44 mm Hg)
  Log Koa (Koawin est  ): 3.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-009 
       Octanol/air (Koa) model:  7.57E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.63E-008 
       Mackay model           :  2.13E-007 
       Octanol/air (Koa) model:  6.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1073 E-12 cm3/molecule-sec
      Half-Life =     5.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.55E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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: -0.13 (expkow database)

 Volatilization from Water:
    Henry LC:  5.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      77.31  hours   (3.221 days)
    Half-Life from Model Lake :      907.9  hours   (37.83 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.38            117          1000       
   Water     45.6            360          1000       
   Soil      47.9            720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 355 hr