ChemSpider 2D Image | (2R,6S)-6-Methoxy-2-methyl-2H-pyran-3(6H)-one | C7H10O3

(2R,6S)-6-Methoxy-2-methyl-2H-pyran-3(6H)-one

  • Molecular FormulaC7H10O3
  • Average mass142.152 Da
  • Monoisotopic mass142.062988 Da
  • ChemSpider ID2339821
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,6S)-6-Methoxy-2-methyl-2H-pyran-3(6H)-on [German] [ACD/IUPAC Name]
(2R,6S)-6-Methoxy-2-methyl-2H-pyran-3(6H)-one [ACD/IUPAC Name]
(2R,6S)-6-Méthoxy-2-méthyl-2H-pyran-3(6H)-one [French] [ACD/IUPAC Name]
2H-Pyran-3(6H)-one, 6-methoxy-2-methyl-, (2R,6S)- [ACD/Index Name]
2H-Pyran-3(6H)-one, 6-methoxy-2-methyl-, (2R-trans)-
33647-82-4 [RN]
71049-76-8 [RN]
methyl 2,3,6-trideoxy-α-glycero-hex-2-enopyranosid-4-ulose
MTHPU

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

Density: 1.1±0.1 g/cm3
Boiling Point: 237.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 87.9±13.8 °C
Index of Refraction: 1.464
Molar Refractivity: 35.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.86
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.86
Polar Surface Area: 36 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 32.3±5.0 dyne/cm
Molar Volume: 130.1±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.267  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.671e+004
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77118 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 :   8.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.511E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -5.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0080
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8452  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4480
   Biowin6 (MITI Non-Linear Model):   0.2456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2976
 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):  33.1 Pa (0.248 mm Hg)
  Log Koa (Koawin est  ): 5.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-008 
       Octanol/air (Koa) model:  7.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-006 
       Mackay model           :  7.26E-006 
       Octanol/air (Koa) model:  5.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.0959 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.885 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 5.27E-006 (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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7952  hours   (331.3 days)
    Half-Life from Model Lake : 8.685E+004  hours   (3619 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.379           3.26         1000       
   Water     46              360          1000       
   Soil      53.6            720          1000       
   Sediment  0.0849          3.24e+003    0          
     Persistence Time: 370 hr




                    

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