ChemSpider 2D Image | (+/-)-gomisin M1 | C22H26O6

(±)-gomisin M1

  • Molecular FormulaC22H26O6
  • Average mass386.438 Da
  • Monoisotopic mass386.172943 Da
  • ChemSpider ID113623

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(±)-gomisin M1
(6R,7S)-2,3,13-Trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-1-ol [ACD/IUPAC Name]
(6R,7S)-2,3,13-Trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-1-ol [German] [ACD/IUPAC Name]
(6R,7S)-2,3,13-Triméthoxy-6,7-diméthyl-5,6,7,8-tétrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-1-ol [French] [ACD/IUPAC Name]
82467-50-3 [RN]
Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-1-ol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, (6R,7S)- [ACD/Index Name]
(9R,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol
102681-52-7 [RN]
1350802-13-9 [RN]
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2, 3,13-trimethoxy-6,7-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C0678JED3A [DBID]
UNII:C0678JED3A [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: 568.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 297.7±30.1 °C
    Index of Refraction: 1.564
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 966.42
    ACD/KOC (pH 5.5): 4768.04
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 940.73
    ACD/KOC (pH 7.4): 4641.28
    Polar Surface Area: 66 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 323.1±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  0.004681
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-014  atm-m3/mole
   Group Method:   3.38E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.444E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -12.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4483
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9612  (months      )
   Biowin4 (Primary Survey Model) :   3.5784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5545
   Biowin6 (MITI Non-Linear Model):   0.1880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9335
 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):  3.2E-007 Pa (2.4E-009 mm Hg)
  Log Koa (Koawin est  ): 17.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38 
       Octanol/air (Koa) model:  1.41E+005 
   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 = 213.3188 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 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    :  3.252E+006
      Log Koc:  6.512 

 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 = 3.618 (BCF = 4153)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3407  hours   (142 days)
    Half-Life from Model Lake : 3.733E+004  hours   (1556 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0172          1.2          1000       
   Water     4.71            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  49.5            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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