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ChemSpider 2D Image | (1Z)-1-Methoxy-1-buten-3-yne | C5H6O

(1Z)-1-Methoxy-1-buten-3-yne

  • Molecular FormulaC5H6O
  • Average mass82.101 Da
  • Monoisotopic mass82.041862 Da
  • ChemSpider ID4512306

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-1-Methoxy-1-buten-3-in [German] [ACD/IUPAC Name]
(1Z)-1-Methoxy-1-buten-3-yne [ACD/IUPAC Name]
(1Z)-1-Méthoxy-1-butén-3-yne [French] [ACD/IUPAC Name]
1-Buten-3-yne, 1-methoxy-, (1Z)- [ACD/Index Name]
(1Z)-1-METHOXYBUT-1-EN-3-YNE
(Z)-1-methoxybut-1-en-3-yne
1-Buten-3-yne, 1-methoxy- [ACD/Index Name]
1-Buten-3-ynyl methyl ether
1-methoxy-1-buten-3-yne,
1-Methoxybutene-1-yne-3
More...

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

NSC 65436 [DBID]
NSC65436 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 123.5±0.0 °C at 760 mmHg
    Vapour Pressure: 16.0±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.7±3.0 kJ/mol
    Flash Point: -12.7±18.3 °C
    Index of Refraction: 1.437
    Molar Refractivity: 24.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.72
    ACD/KOC (pH 5.5): 89.10
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.72
    ACD/KOC (pH 7.4): 89.10
    Polar Surface Area: 9 Å2
    Polarizability: 9.8±0.5 10-24cm3
    Surface Tension: 27.4±3.0 dyne/cm
    Molar Volume: 94.8±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  68  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.363e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66350 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.684E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -1.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3611
   Biowin2 (Non-Linear Model)     :   0.1699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0091  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4821
   Biowin6 (MITI Non-Linear Model):   0.5311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3522
 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):  8.72E+003 Pa (65.4 mm Hg)
  Log Koa (Koawin est  ): 1.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-010 
       Octanol/air (Koa) model:  1.19E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-008 
       Mackay model           :  2.75E-008 
       Octanol/air (Koa) model:  9.53E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0956 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 114.9396 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.257 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.117 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.440500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.878000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.602 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.305 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.106
      Log Koc:  0.909 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00179 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.221  hours
    Half-Life from Model Lake :       89.3  hours   (3.721 days)

 Removal In Wastewater Treatment:
    Total removal:              42.96  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.13  percent
    Total to Air:               41.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.15            2.42         1000       
   Water     79.3            360          1000       
   Soil      17.4            720          1000       
   Sediment  0.15            3.24e+003    0          
     Persistence Time: 84.6 hr

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