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(methyleneamino)methanol

ChemSpider ID: 18977791
Molecular Formula: C₂H₅NO
Average mass: 59.0672 Da
Monoisotopic mass: 59.037113 Da
Systematic name

(methyleneamino)methanol
SMILES and InChIs

SMILES:

C=NCO Copied

Std. InChI:

InChI=1S/C2H5NO/c1-3-2-4/h4H,1-2H2 Copied

Std. InChIKey:

FACKXGOXVOUWJF-UHFFFAOYSA-N Copied
Cite this record
CSID:18977791, http://www.chemspider.com/Chemical-Structure.18977791.html (accessed 19:49, May 24, 2012) Copied

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

ACD/LogP:	0.149	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.24	ACD/LogD (pH 7.4):	0.14
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	11.78	ACD/KOC (pH 7.4):	28.19
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	32.59 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:	38.294 °C	Enthalpy of Vaporization:	41.162 kJ/mol
Boiling Point:	114.731 °C at 760 mmHg	Vapour Pressure:	9.95199966430664 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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.027e+005
       log Kow used: -0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.53e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -3.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8782
   Biowin2 (Non-Linear Model)     :   0.9640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2286  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8920  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7964
   Biowin6 (MITI Non-Linear Model):   0.9360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0208
 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):  3.92E+003 Pa (29.4 mm Hg)
  Log Koa (Koawin est  ): 3.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-010 
       Octanol/air (Koa) model:  1.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.76E-008 
       Mackay model           :  6.12E-008 
       Octanol/air (Koa) model:  8.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3430 E-12 cm3/molecule-sec
      Half-Life =     2.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.44E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.325
      Log Koc:  0.122 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      127.9  hours   (5.329 days)
    Half-Life from Model Lake :       1460  hours   (60.82 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.61            59.1         1000       
   Water     46.2            360          1000       
   Soil      49.1            720          1000       
   Sediment  0.0851          3.24e+003    0          
     Persistence Time: 354 hr