ChemSpider 2D Image | 4-Methyl-1-[(2S,5R)-5-methyl-2,3,4,5-tetrahydro-2,3'-bifuran-5-yl]-2-pentanone | C15H22O3

4-Methyl-1-[(2S,5R)-5-methyl-2,3,4,5-tetrahydro-2,3'-bifuran-5-yl]-2-pentanone

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID107785
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-Pentanone, 4-methyl-1-[(2S,5R)-2,3,4,5-tetrahydro-5-methyl[2,3'-bifuran]-5-yl]- [ACD/Index Name]
4-Methyl-1-[(2S,5R)-5-methyl-2,3,4,5-tetrahydro-2,3'-bifuran-5-yl]-2-pentanon [German] [ACD/IUPAC Name]
4-Methyl-1-[(2S,5R)-5-methyl-2,3,4,5-tetrahydro-2,3'-bifuran-5-yl]-2-pentanone [ACD/IUPAC Name]
4-Méthyl-1-[(2S,5R)-5-méthyl-2,3,4,5-tétrahydro-2,3'-bifuran-5-yl]-2-pentanone [French] [ACD/IUPAC Name]
1-(5-(3-Furyl)tetrahydro-2-methyl-2-furyl)-4-methyl-2-pentanone, (2R,5S)-(-)
12770-41-1 [RN]
2-Pentanone, 1-(5-(3-furyl)-2-methyl-tetrahydro-2-furyl)-4-methyl-, (2R,5S)-(-)-
2-Pentanone, 4-methyl-1-(2,3,4,5-tetrahydro-5-methyl-(2,3'-bifuran)-5-yl)-, (2S-cis)- (9CI)
4-methyl-1-[(2s,5r)-5-methyl-2,3,4,5-tetrahydro-2,3'-bifuran-5-yl]pentan-2-one
50884-35-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 343.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 161.6±23.7 °C
Index of Refraction: 1.474
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.58
ACD/KOC (pH 5.5): 977.47
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.58
ACD/KOC (pH 7.4): 977.47
Polar Surface Area: 39 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 246.3±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000181  (Modified Grain method)
    Subcooled liquid VP: 0.000801 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):  48.63
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  291.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -6.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1039
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2580
   Biowin6 (MITI Non-Linear Model):   0.1594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9931
 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):  0.107 Pa (0.000801 mm Hg)
  Log Koa (Koawin est  ): 9.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-005 
       Octanol/air (Koa) model:  0.000441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00101 
       Mackay model           :  0.00224 
       Octanol/air (Koa) model:  0.034 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5682 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  419.2
      Log Koc:  2.622 

 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 = 1.721 (BCF = 52.61)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.928E+004  hours   (2053 days)
    Half-Life from Model Lake : 5.377E+005  hours   (2.24E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.0571          2.13         1000       
   Water     16.3            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.511           8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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