ChemSpider 2D Image | 5-[(2E)-1-Hydroxy-2-buten-1-yl]-4-methoxy-6-methyl-2H-pyran-2-one | C11H14O4

5-[(2E)-1-Hydroxy-2-buten-1-yl]-4-methoxy-6-methyl-2H-pyran-2-one

  • Molecular FormulaC11H14O4
  • Average mass210.227 Da
  • Monoisotopic mass210.089203 Da
  • ChemSpider ID4944291

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-Pyran-2-one, 5-(1-hydroxy-2-butenyl)-4-methoxy-6-methyl-, (E)-(+)-
2H-Pyran-2-one, 5-[(2E)-1-hydroxy-2-buten-1-yl]-4-methoxy-6-methyl- [ACD/Index Name]
5-[(2E)-1-Hydroxy-2-buten-1-yl]-4-methoxy-6-methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
5-[(2E)-1-Hydroxy-2-buten-1-yl]-4-methoxy-6-methyl-2H-pyran-2-one [ACD/IUPAC Name]
5-[(2E)-1-Hydroxy-2-butén-1-yl]-4-méthoxy-6-méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
2H-PYRAN-2-ONE,5-(1-HYDROXY-2-BUTENYL)-4-METHOXY-6-METHYL-,(E)-(+)-
94474-69-8 [RN]
Pyrenocin C
Pyrenocine C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.7±6.0 kJ/mol
Flash Point: 155.7±21.4 °C
Index of Refraction: 1.528
Molar Refractivity: 55.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.03
ACD/KOC (pH 5.5): 140.54
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.03
ACD/KOC (pH 7.4): 140.54
Polar Surface Area: 56 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 179.0±5.0 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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-007  (Modified Grain method)
    Subcooled liquid VP: 3.55E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.649e+005
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2057e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -6.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6330
   Biowin2 (Non-Linear Model)     :   0.8571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0261  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8931  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5622
   Biowin6 (MITI Non-Linear Model):   0.4610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2583
 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):  0.000473 Pa (3.55E-006 mm Hg)
  Log Koa (Koawin est  ): 6.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  8.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  6.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.1066 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 201.7066 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.661 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.636 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   184.112503 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   191.112503 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.149 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.144 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.608E+005  hours   (6699 days)
    Half-Life from Model Lake : 1.754E+006  hours   (7.309E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0165          0.134        1000       
   Water     46.2            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 368 hr

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