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3-methoxyprop-1-yne

ChemSpider ID: 14307041
Molecular Formula: C₄H₅O
Average mass: Da
Monoisotopic mass: Da
Systematic name

3-methoxyprop-1-yne
SMILES and InChIs

SMILES:

COCC#[C] Copied

Std. InChI:

InChI=1S/C4H5O/c1-3-4-5-2/h4H2,2H3 Copied

Std. InChIKey:

GVUVOFAIYCDSDN-UHFFFAOYSA-N Copied
Cite this record
CSID:14307041, http://www.chemspider.com/Chemical-Structure.14307041.html (accessed 02:44, 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:	0.356	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.36	ACD/LogD (pH 7.4):	0.36
ACD/BCF (pH 5.5):	1.10	ACD/BCF (pH 7.4):	1.10
ACD/KOC (pH 5.5):	37.23	ACD/KOC (pH 7.4):	37.23
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	9.23 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	-23.559 °C	Enthalpy of Vaporization:	28.835 kJ/mol
Boiling Point:	58.152 °C at 760 mmHg	Vapour Pressure:	224.695999145508 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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  56.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  187  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  63 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.84e+004
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -2.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3668
   Biowin2 (Non-Linear Model)     :   0.1953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5549
   Biowin6 (MITI Non-Linear Model):   0.6993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5253
 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):  2.45E+004 Pa (184 mm Hg)
  Log Koa (Koawin est  ): 2.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-010 
       Octanol/air (Koa) model:  6.08E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-009 
       Mackay model           :  9.78E-009 
       Octanol/air (Koa) model:  4.87E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5270 E-12 cm3/molecule-sec
      Half-Life =     0.791 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.489 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.1E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395
      Log Koc:  0.643 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000188 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.462  hours
    Half-Life from Model Lake :        108  hours   (4.498 days)

 Removal In Wastewater Treatment:
    Total removal:              10.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:                8.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.14            18.9         1000       
   Water     52              360          1000       
   Soil      40.8            720          1000       
   Sediment  0.0968          3.24e+003    0          
     Persistence Time: 191 hr