ChemSpider 2D Image | Ulopterol | C15H18O5

Ulopterol

  • Molecular FormulaC15H18O5
  • Average mass278.300 Da
  • Monoisotopic mass278.115417 Da
  • ChemSpider ID153703

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

28095-18-3 [RN]
2H-1-Benzopyran-2-one, 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-methoxy- [ACD/Index Name]
6-[(2R)-2,3-Dihydroxy-3-methylbutyl]-7-methoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-[(2R)-2,3-Dihydroxy-3-methylbutyl]-7-methoxy-2H-chromen-2-one [ACD/IUPAC Name]
6-[(2R)-2,3-Dihydroxy-3-méthylbutyl]-7-méthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
Ulopterol
(+)-ulopterol
(R)-6-(2,3-Dihydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one
[28095-18-3] [RN]
6-[(2R)-2,3-DIHYDROXY-3-METHYLBUTYL]-7-METHOXYCHROMEN-2-ONE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 500.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 188.3±23.6 °C
    Index of Refraction: 1.580
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.61
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.44
    ACD/KOC (pH 5.5): 117.03
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.44
    ACD/KOC (pH 7.4): 117.03
    Polar Surface Area: 76 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 218.9±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-010  (Modified Grain method)
    Subcooled liquid VP: 6.46E-009 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):  1049
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3180.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.610E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -10.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9506
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5756
   Biowin6 (MITI Non-Linear Model):   0.4488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1202
 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):  8.61E-007 Pa (6.46E-009 mm Hg)
  Log Koa (Koawin est  ): 11.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48 
       Octanol/air (Koa) model:  0.0802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7112 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.790 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (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 = -0.274 (BCF = 0.5323)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.195E+008  hours   (2.165E+007 days)
    Half-Life from Model Lake : 5.668E+009  hours   (2.362E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0035          2.81         1000       
   Water     34.9            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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