2D

3D

Save

Zoom

Vinylazane oxide

ChemSpider ID: 14222426
Molecular Formula: C₂H₅NO
Average mass: 59.0672 Da
Monoisotopic mass: 59.037113 Da
Systematic name

Vinylazane oxide
SMILES and InChIs

SMILES:

[O-][NH2+]C=C Copied

Std. InChI:

InChI=1S/C2H5NO/c1-2-3-4/h2H,1,3H2 Copied

Std. InChIKey:

PEBVSOLVIJDVSX-UHFFFAOYSA-N Copied
Cite this record
CSID:14222426, http://www.chemspider.com/Chemical-Structure.14222426.html (accessed 02:30, May 24, 2012) Copied

ChemSpider Searches

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

ACD/LogP:	-0.097	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.12	ACD/LogD (pH 7.4):	-0.10
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	19.89	ACD/KOC (pH 7.4):	21.09
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.393	Molar Refractivity:	15.478 cm³
Molar Volume:	64.794 cm³	Polarizability:	6.136 10^-24cm³
Surface Tension:	28.3150005340576 dyne/cm	Density:	0.912 g/cm³
Flash Point:	50.384 °C	Enthalpy of Vaporization:	38.423 kJ/mol
Boiling Point:	89.52 °C at 760 mmHg	Vapour Pressure:	36.0449981689453 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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.06e+005
       log Kow used: -0.41 (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 :   2.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -5.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.554
      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)    :   0.5550
   Biowin6 (MITI Non-Linear Model):   0.7122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6155
 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):  609 Pa (4.57 mm Hg)
  Log Koa (Koawin est  ): 5.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E-009 
       Octanol/air (Koa) model:  8.79E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.78E-007 
       Mackay model           :  3.94E-007 
       Octanol/air (Koa) model:  7.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.7800 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.629 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.86E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.9
      Log Koc:  1.517 

 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: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.692E+004  hours   (704.9 days)
    Half-Life from Model Lake : 1.846E+005  hours   (7692 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       0.26            3.19         1000       
   Water     44              360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0808          3.24e+003    0          
     Persistence Time: 415 hr