ChemSpider 2D Image | 9H-Xanthen-9-one, 1-(3,7-dimethyl-2,6-octadienyl)-3,6,8-trihydroxy-5-(4-hydroxy-3-methyl-2-butenyl)-2-methoxy- | C29H34O7

9H-Xanthen-9-one, 1-(3,7-dimethyl-2,6-octadienyl)-3,6,8-trihydroxy-5-(4-hydroxy-3-methyl-2-butenyl)-2-methoxy-

  • Molecular FormulaC29H34O7
  • Average mass494.576 Da
  • Monoisotopic mass494.230438 Da
  • ChemSpider ID4950298

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3,6,8-trihydroxy-5-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-2-methoxy-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3,6,8-trihydroxy-5-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-2-methoxy-9H-xanthen-9-one [ACD/IUPAC Name]
1-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-3,6,8-trihydroxy-5-[(2E)-4-hydroxy-3-méthyl-2-butén-1-yl]-2-méthoxy-9H-xanthén-9-one [French] [ACD/IUPAC Name]
9H-Xanthen-9-one, 1-(3,7-dimethyl-2,6-octadienyl)-3,6,8-trihydroxy-5-(4-hydroxy-3-methyl-2-butenyl)-2-methoxy-
9H-Xanthen-9-one, 1-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3,6,8-trihydroxy-5-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-2-methoxy- [ACD/Index Name]
1-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-3,6,8-TRIHYDROXY-5-[(2E)-4-HYDROXY-3-METHYLBUT-2-EN-1-YL]-2-METHOXY-9H-XANTHEN-9-ONE
1-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-3,6,8-TRIHYDROXY-5-[(2E)-4-HYDROXY-3-METHYLBUT-2-EN-1-YL]-2-METHOXYXANTHEN-9-ONE
105742-85-6 [RN]
Isocowanol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 708.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 232.1±26.4 °C
Index of Refraction: 1.617
Molar Refractivity: 139.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13212.34
ACD/KOC (pH 5.5): 30146.88
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 839.09
ACD/KOC (pH 7.4): 1914.58
Polar Surface Area: 116 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 397.9±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) =  8.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-019  (Modified Grain method)
    Subcooled liquid VP: 3.89E-016 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):  3.756e-005
       log Kow used: 8.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.255E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.54  (KowWin est)
  Log Kaw used:  -17.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3982
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1469  (months      )
   Biowin4 (Primary Survey Model) :   3.3776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1767
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2003
 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):  5.19E-014 Pa (3.89E-016 mm Hg)
  Log Koa (Koawin est  ): 26.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E+007 
       Octanol/air (Koa) model:  6.49E+013 
   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 = 470.0682 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.383 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 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    :  1.977E+006
      Log Koc:  6.296 

 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 = 1.207 (BCF = 16.12)
       log Kow used: 8.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.056E+016  hours   (1.69E+015 days)
    Half-Life from Model Lake : 4.425E+017  hours   (1.844E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00029         0.153        1000       
   Water     1.2             1.44e+003    1000       
   Soil      39.8            2.88e+003    1000       
   Sediment  59              1.3e+004     0          
     Persistence Time: 5.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement