ChemSpider 2D Image | 5-Methoxy-2-(6'-methoxy-1',3',4',9a'-tetrahydrospiro[cyclohexane-1,9'-xanthen]-4a'(2'H)-yl)phenol | C26H32O4

5-Methoxy-2-(6'-methoxy-1',3',4',9a'-tetrahydrospiro[cyclohexane-1,9'-xanthen]-4a'(2'H)-yl)phenol

  • Molecular FormulaC26H32O4
  • Average mass408.530 Da
  • Monoisotopic mass408.230072 Da
  • ChemSpider ID3562557

More details:

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

5-Methoxy-2-(6'-methoxy-1',3',4',9a'-tetrahydrospiro[cyclohexane-1,9'-xanthen]-4a'(2'H)-yl)phenol [ACD/IUPAC Name]
5-Methoxy-2-(6'-methoxy-1',3',4',9a'-tetrahydrospiro[cyclohexane-1,9'-xanthen]-4a'(2'H)-yl)phenol [German] [ACD/IUPAC Name]
5-Méthoxy-2-(6'-méthoxy-1',3',4',9a'-tétrahydrospiro[cyclohexane-1,9'-xanthen]-4a'(2'H)-yl)phénol [French] [ACD/IUPAC Name]
Phenol, 2-(1',3',4',9'a-tetrahydro-6'-methoxyspiro[cyclohexane-1,9'-[9H]xanthen]-4'a(2'H)-yl)-5-methoxy- [ACD/Index Name]
5-methoxy-2-(3-methoxyspiro[5,6,7,8,10a,8a-hexahydroxanthene-9,1'-cyclohexane]-10a-yl)phenol

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

A3280/0139566 [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: 571.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 299.2±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 95242.20
ACD/KOC (pH 5.5): 127472.30
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 94657.66
ACD/KOC (pH 7.4): 126689.96
Polar Surface Area: 48 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 337.1±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) =  7.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.001685
       log Kow used: 7.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.039E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.95  (KowWin est)
  Log Kaw used:  -9.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6967
   Biowin2 (Non-Linear Model)     :   0.8045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7541  (months      )
   Biowin4 (Primary Survey Model) :   3.2225  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5220
   Biowin6 (MITI Non-Linear Model):   0.2218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9900
 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):  3.53E-007 Pa (2.65E-009 mm Hg)
  Log Koa (Koawin est  ): 17.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49 
       Octanol/air (Koa) model:  3.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.3970 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.3E+007
      Log Koc:  7.114 

 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 = 3.063 (BCF = 1157)
       log Kow used: 7.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.837E+007  hours   (3.265E+006 days)
    Half-Life from Model Lake :  8.55E+008  hours   (3.562E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00639         1.13         1000       
   Water     1.3             1.44e+003    1000       
   Soil      35.2            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 5.25e+003 hr

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