ChemSpider 2D Image | Toxicarol | C23H22O7

Toxicarol

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID391144
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(7aS,13aS)-6-Hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-on [German] [ACD/IUPAC Name]
(7aS,13aS)-6-Hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one [ACD/IUPAC Name]
(7aS,13aS)-6-Hydroxy-9,10-diméthoxy-3,3-diméthyl-13,13a-dihydro-3H-chroméno[3,4-b]pyrano[2,3-h]chromén-7(7aH)-one [French] [ACD/IUPAC Name]
(7aS-cis)-13,13a-Dihydro-6-hydroxy-9,10-dimethoxy-3,3-dimethyl-3H-bis(1)benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one
13133-20-5 [RN]
3H-[1]Benzopyrano[3,4-b]pyrano[2,3-h][1]benzopyran-7(7aH)-one, 13,13a-dihydro-6-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aS,13aS)- [ACD/Index Name]
3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-6-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aS-cis)-
82-09-7 [RN]
a-Toxicarol
Toxicarol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0099505 [DBID]
C10537 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 213.0±25.0 °C
Index of Refraction: 1.600
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8853.08
ACD/KOC (pH 5.5): 23098.89
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 2870.58
ACD/KOC (pH 7.4): 7489.74
Polar Surface Area: 83 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 312.6±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-012  (Modified Grain method)
    Subcooled liquid VP: 3.49E-010 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):  1.639
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.282E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -12.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2051
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7485  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7779
   Biowin6 (MITI Non-Linear Model):   0.4691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1672
 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):  4.65E-008 Pa (3.49E-010 mm Hg)
  Log Koa (Koawin est  ): 16.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.5 
       Octanol/air (Koa) model:  2.35E+004 
   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 = 324.7163 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.716 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  5.084E+005
      Log Koc:  5.706 

 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 = 1.874 (BCF = 74.86)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+011  hours   (7.194E+009 days)
    Half-Life from Model Lake : 1.883E+012  hours   (7.848E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       4.22e-005       0.746        1000       
   Water     3.66            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  4.7             3.89e+004    0          
     Persistence Time: 8.46e+003 hr




                    

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