ChemSpider 2D Image | (3R,4R,5S)-4-Hydroxy-5-[(1R,2E)-1-hydroxy-4-methyl-2-penten-1-yl]-3-methoxydihydro-2(3H)-furanone | C11H18O5

(3R,4R,5S)-4-Hydroxy-5-[(1R,2E)-1-hydroxy-4-methyl-2-penten-1-yl]-3-methoxydihydro-2(3H)-furanone

  • Molecular FormulaC11H18O5
  • Average mass230.258 Da
  • Monoisotopic mass230.115417 Da
  • ChemSpider ID10272285
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3R,4R,5S)-4-Hydroxy-5-[(1R,2E)-1-hydroxy-4-methyl-2-penten-1-yl]-3-methoxydihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3R,4R,5S)-4-Hydroxy-5-[(1R,2E)-1-hydroxy-4-methyl-2-penten-1-yl]-3-methoxydihydro-2(3H)-furanone [ACD/IUPAC Name]
(3R,4R,5S)-4-Hydroxy-5-[(1R,2E)-1-hydroxy-4-méthyl-2-pentén-1-yl]-3-méthoxydihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(3R,4R,5S)-4-hydroxy-5-((R)-1-hydroxy-4-methylpent-2-enyl)-3-methoxydihydrofuran-2(3H)-one
(3R,4R,5S)-4-hydroxy-5-[(1R,2E)-1-hydroxy-4-methylpent-2-en-1-yl]-3-methoxydihydrofuran-2(3H)-one (non-preferred name)
123805-16-3 [RN]
157544-69-9 [RN]
Non-6-enonic acid, 6,7,8,9-tetradeoxy-8-methyl-2-O-methyl-, [γ]-lactone (9CI)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 411.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±6.0 kJ/mol
Flash Point: 158.8±22.2 °C
Index of Refraction: 1.507
Molar Refractivity: 57.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.86
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.86
Polar Surface Area: 76 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 192.8±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-008  (Modified Grain method)
    Subcooled liquid VP: 3.8E-007 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):  3703
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.277E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -8.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7822
   Biowin2 (Non-Linear Model)     :   0.9324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1418  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9936  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6442
   Biowin6 (MITI Non-Linear Model):   0.4386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4171
 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):  5.07E-005 Pa (3.8E-007 mm Hg)
  Log Koa (Koawin est  ): 9.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  0.00129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.681 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.0934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.6037 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.2037 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.592 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.455 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.754 (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 = 0.124 (BCF = 1.329)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.621E+007  hours   (6.755E+005 days)
    Half-Life from Model Lake : 1.769E+008  hours   (7.369E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00393         1.27         1000       
   Water     34.2            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr




                    

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