ChemSpider 2D Image | 111FHP5Z80 | C23H30O6

111FHP5Z80

  • Molecular FormulaC23H30O6
  • Average mass402.481 Da
  • Monoisotopic mass402.204254 Da
  • ChemSpider ID4476552
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6S,7R)-1,2,10,11,12-Pentamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-3-ol [ACD/IUPAC Name]
(6S,7R)-1,2,10,11,12-Pentamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-3-ol [German] [ACD/IUPAC Name]
(6S,7R)-1,2,10,11,12-Pentaméthoxy-6,7-diméthyl-5,6,7,8-tétrahydrodibenzo[a,c][8]annulén-3-ol [French] [ACD/IUPAC Name]
111FHP5Z80
75629-20-8 [RN]
75684-44-5 [RN]
D445L37O09
Dibenzo[a,c]cycloocten-3-ol, 5,6,7,8-tetrahydro-1,2,10,11,12-pentamethoxy-6,7-dimethyl-, (6S,7R)- [ACD/Index Name]
Gomisin K1
Gomisin K2
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 563.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 294.8±30.1 °C
Index of Refraction: 1.536
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1095.54
ACD/KOC (pH 5.5): 5216.06
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1079.74
ACD/KOC (pH 7.4): 5140.84
Polar Surface Area: 66 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 360.0±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-011  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.01291
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-014  atm-m3/mole
   Group Method:   1.69E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.615E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -11.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4406
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9258  (months      )
   Biowin4 (Primary Survey Model) :   3.5553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4879
   Biowin6 (MITI Non-Linear Model):   0.1068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8943
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 16.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  1.1E+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 = 212.7903 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 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    :  5.4E+006
      Log Koc:  6.732 

 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 = 3.132 (BCF = 1355)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.951E+004  hours   (2896 days)
    Half-Life from Model Lake : 7.584E+005  hours   (3.16E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.0244          1.21         1000       
   Water     8.91            1.44e+003    1000       
   Soil      65              2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 2.22e+003 hr




                    

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