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- Double-bond stereo

Methyl imidoformate

ChemSpider ID: 14841988
Molecular Formula: C₂H₅NO
Average mass: 59.0672 Da
Monoisotopic mass: 59.037113 Da
Systematic name

Methyl imidoformate
SMILES and InChIs

SMILES:

N=COC Copied

Std. InChI:

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

Std. InChIKey:

FGQSMXLNUMMHOR-UHFFFAOYSA-N Copied
Cite this record
CSID:14841988, http://www.chemspider.com/Chemical-Structure.14841988.html (accessed 04:31, 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:	-0.201	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.89	ACD/LogD (pH 7.4):	-0.53
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	8.61
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	33.08 Å²
Index of Refraction:	1.368	Molar Refractivity:	14.875 cm³
Molar Volume:	66.075 cm³	Polarizability:	5.897 10^-24cm³
Surface Tension:	26.818000793457 dyne/cm	Density:	0.894 g/cm³
Flash Point:	-49.056 °C	Enthalpy of Vaporization:	23.517 kJ/mol
Boiling Point:	-4.726 °C at 760 mmHg	Vapour Pressure:	2124.2451171875 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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  79.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  89.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.737e+005
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7885e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.996E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -2.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.855
      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):  1.15E+004 Pa (86.5 mm Hg)
  Log Koa (Koawin est  ): 2.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-010 
       Octanol/air (Koa) model:  1.76E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.4E-009 
       Mackay model           :  2.08E-008 
       Octanol/air (Koa) model:  1.41E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6636 E-12 cm3/molecule-sec
      Half-Life =     0.845 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.383
      Log Koc:  0.377 

 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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.16  hours
    Half-Life from Model Lake :      262.5  hours   (10.94 days)

 Removal In Wastewater Treatment:
    Total removal:               3.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.28            20.3         1000       
   Water     47.9            360          1000       
   Soil      48.7            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 301 hr