ChemSpider 2D Image | Notopterol | C21H22O5

Notopterol

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID4478370

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{[(2E)-5-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
4-{[(2E)-5-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
4-{[(2E)-5-Hydroxy-3,7-diméthyl-2,6-octadién-1-yl]oxy}-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
4-{[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((5-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-
7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-5-hydroxy-3,7-dimethyl-2,6-octadien-1-yl]oxy]- [ACD/Index Name]
88206-46-6 [RN]
Notopterol
(E)-4-((5-Hydroxy-3,7-dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
(E)-4-(5-hydroxy-3,7-dimethylocta-2,6-dienyloxy)-7H-furo[3,2-g]chromen-7-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 546.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 284.4±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 99.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 744.25
    ACD/KOC (pH 5.5): 3955.28
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 744.25
    ACD/KOC (pH 7.4): 3955.28
    Polar Surface Area: 69 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 291.3±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-012  (Modified Grain method)
    Subcooled liquid VP: 2.52E-010 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):  6.25
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.038 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 :   3.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.866E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -8.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0432
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6558  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7705  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4537
   Biowin6 (MITI Non-Linear Model):   0.1585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3857
 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):  3.36E-008 Pa (2.52E-010 mm Hg)
  Log Koa (Koawin est  ): 12.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.3 
       Octanol/air (Koa) model:  2.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.3977 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.175003 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.150 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4872
      Log Koc:  3.688 

 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 = 1.782 (BCF = 60.51)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.396E+007  hours   (1.415E+006 days)
    Half-Life from Model Lake : 3.705E+008  hours   (1.544E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.0103          0.244        1000       
   Water     16.8            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  4.67            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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