ChemSpider 2D Image | 878166 | C4H6O

878166

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID62601

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Propyne, 3-methoxy- [ACD/Index Name]
210-998-1 [EINECS]
3-Methoxy-1-propin [German] [ACD/IUPAC Name]
3-Methoxy-1-propyne [ACD/IUPAC Name]
3-Méthoxy-1-propyne [French] [ACD/IUPAC Name]
3-methoxyprop-1-in
3-Methoxyprop-1-yne
627-41-8 [RN]
878166
Methyl 2-propynyl ether
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

177199_ALDRICH [DBID]
68898_FLUKA [DBID]
AI3-28230 [DBID]
ghl.PDMitscherleg0.442 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 63.0±0.0 °C at 760 mmHg
Vapour Pressure: 186.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: -18.3±0.0 °C
Index of Refraction: 1.392
Molar Refractivity: 20.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 46.62
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 46.62
Polar Surface Area: 9 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 84.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 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




                    

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