ChemSpider 2D Image | (3E)-4-Methoxy-3-buten-2-one | C5H8O2

(3E)-4-Methoxy-3-buten-2-one

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID555086
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-4-Methoxy-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-Methoxy-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-4-Méthoxy-3-butén-2-one [French] [ACD/IUPAC Name]
(3E)-4-Methoxybut-3-en-2-one
2070991
257-364-0 [EINECS]
3-Buten-2-one, 4-methoxy- [ACD/Index Name]
3-Buten-2-one, 4-methoxy-, (3E)- [ACD/Index Name]
4-methoxybut-3-en-2-one
51731-17-0 [RN]
More...

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

122068_ALDRICH [DBID]
64935_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC01693783 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 200.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 63.3±0.0 °C
Index of Refraction: 1.414
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 36.43
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 36.43
Polar Surface Area: 26 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 108.2±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.753e+005
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.832e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-006  atm-m3/mole
   Group Method:   3.54E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.747E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -4.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3594
   Biowin2 (Non-Linear Model)     :   0.0915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5467
   Biowin6 (MITI Non-Linear Model):   0.6124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1192
 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):  1.75E+003 Pa (13.1 mm Hg)
  Log Koa (Koawin est  ): 3.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-009 
       Octanol/air (Koa) model:  8.97E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-008 
       Mackay model           :  1.37E-007 
       Octanol/air (Koa) model:  7.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.9196 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  75.8116 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.918 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.693 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.181250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.362500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    23.284 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    11.642 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 9.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1656  hours   (69 days)
    Half-Life from Model Lake : 1.815E+004  hours   (756.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.207           1.4          1000       
   Water     48.1            360          1000       
   Soil      51.6            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 339 hr




                    

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