ChemSpider 2D Image | 10-Allyl-10-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)-2-propanyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol | C23H32O7

10-Allyl-10-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)-2-propanyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol

  • Molecular FormulaC23H32O7
  • Average mass420.496 Da
  • Monoisotopic mass420.214813 Da
  • ChemSpider ID384846

More details:

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

1,4-Dioxaspiro[4.5]dec-9-ene-6-ethanol, 8-hydroxy-β-methyl-6-(2-propen-1-yl)-α-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
10-Allyl-10-(2-hydroxy-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
10-Allyl-10-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)-2-propanyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol [ACD/IUPAC Name]
10-Allyl-10-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)-2-propanyl]-1,4-dioxaspiro[4.5]dec-6-en-8-ol [German] [ACD/IUPAC Name]
10-Allyl-10-[1-hydroxy-1-(3,4,5-triméthoxyphényl)-2-propanyl]-1,4-dioxaspiro[4.5]déc-6-én-8-ol [French] [ACD/IUPAC Name]
NEOLIGNAN-MEGAPHONE INTERMEDIATE PAZ-NIH-3-CA

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

AIDS129756 [DBID]
AIDS-129756 [DBID]
NSC364549 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 558.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 291.4±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 112.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.45
ACD/KOC (pH 5.5): 322.69
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.45
ACD/KOC (pH 7.4): 322.69
Polar Surface Area: 87 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 345.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-013  (Modified Grain method)
    Subcooled liquid VP: 3.33E-011 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):  1.967
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.551E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -12.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1980
   Biowin2 (Non-Linear Model)     :   0.0136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9739  (months      )
   Biowin4 (Primary Survey Model) :   3.4049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6169
   Biowin6 (MITI Non-Linear Model):   0.1945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8514
 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):  4.44E-009 Pa (3.33E-011 mm Hg)
  Log Koa (Koawin est  ): 16.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  676 
       Octanol/air (Koa) model:  7.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.8064 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.309 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   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    :  25.89
      Log Koc:  1.413 

 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 = 1.413 (BCF = 25.9)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.694E+011  hours   (1.539E+010 days)
    Half-Life from Model Lake :  4.03E+012  hours   (1.679E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.000575        0.758        1000       
   Water     9.18            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.992           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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