ChemSpider 2D Image | Kanzonol H | C26H32O5

Kanzonol H

  • Molecular FormulaC26H32O5
  • Average mass424.529 Da
  • Monoisotopic mass424.224976 Da
  • ChemSpider ID421906

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3-Benzenediol, 2-(3-methyl-2-buten-1-yl)-4-[(3R)-3,4,7,8-tetrahydro-5-methoxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-3-yl]- [ACD/Index Name]
152511-46-1 [RN]
4-((R)-5-Methoxy-8,8-dimethyl-3,4,7,8-tetrahydro-2H,6H-benzo(1,2-b:5,4-b')dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol
4-((R)-5-Methoxy-8,8-dimethyl-3,4,7,8-tetrahydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol
4-[(3R)-5-Methoxy-8,8-dimethyl-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-3-yl]-2-(3-methyl-2-buten-1-yl)-1,3-benzenediol [ACD/IUPAC Name]
4-[(3R)-5-Méthoxy-8,8-diméthyl-3,4,7,8-tétrahydro-2H,6H-pyrano[3,2-g]chromén-3-yl]-2-(3-méthyl-2-butén-1-yl)-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[(3R)-5-Methoxy-8,8-dimethyl-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-3-yl]-2-(3-methyl-2-buten-1-yl)-1,3-benzoldiol [German] [ACD/IUPAC Name]
Kanzonol H
(R)-4-(5-Methoxy-8,8-dimethyl-2,3,4,6,7,8-hexahydropyrano[3,2-g]chromen-3-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

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

AIDS096019 [DBID]
AIDS-096019 [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: 599.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 316.6±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 121.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19494.14
ACD/KOC (pH 5.5): 40953.89
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19438.25
ACD/KOC (pH 7.4): 40836.47
Polar Surface Area: 68 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 364.4±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-013  (Modified Grain method)
    Subcooled liquid VP: 7.62E-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):  0.0164
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.792E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -13.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1524
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7605  (months      )
   Biowin4 (Primary Survey Model) :   3.1855  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1988
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2453
 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):  1.02E-008 Pa (7.62E-011 mm Hg)
  Log Koa (Koawin est  ): 19.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  295 
       Octanol/air (Koa) model:  1.54E+007 
   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 = 311.8456 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.695 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 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    :  1.19E+007
      Log Koc:  7.075 

 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 = 4.432 (BCF = 2.706e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.636E+011  hours   (2.765E+010 days)
    Half-Life from Model Lake : 7.239E+012  hours   (3.016E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       7.11e-005       0.36         1000       
   Water     1.46            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  54.7            1.3e+004     0          
     Persistence Time: 5.93e+003 hr

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