ChemSpider 2D Image | 1,2,3,10-Tetramethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one | C20H22O5

1,2,3,10-Tetramethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one

  • Molecular FormulaC20H22O5
  • Average mass342.386 Da
  • Monoisotopic mass342.146729 Da
  • ChemSpider ID14275

More details:

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

1,2,3,10-Tetramethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-on [German] [ACD/IUPAC Name]
1,2,3,10-Tetramethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one [ACD/IUPAC Name]
1,2,3,10-Tétraméthoxy-6,7-dihydrobenzo[a]heptalén-9(5H)-one [French] [ACD/IUPAC Name]
1420-08-2 [RN]
6,7-Dihydro-1,2,3,10-tetramethoxybenzo[a]heptalen-9(5H)-one
Benzo[a]heptalen-9(5H)-one, 6,7-dihydro-1,2,3,10-tetramethoxy- [ACD/Index Name]
1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
4-08-00-03562 [Beilstein]
Benzo(a)heptalen-9(5H)-one, 6,7-dihydro-1,2,3,10-tetramethoxy-
Deacetamidocolchicine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2016000 [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: 599.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 264.1±30.2 °C
Index of Refraction: 1.581
Molar Refractivity: 93.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.16
ACD/KOC (pH 5.5): 408.08
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.16
ACD/KOC (pH 7.4): 408.08
Polar Surface Area: 54 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 280.8±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.04E-007 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):  7.677
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.218E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -8.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6944
   Biowin2 (Non-Linear Model)     :   0.8301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1622  (months      )
   Biowin4 (Primary Survey Model) :   3.4846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4106
   Biowin6 (MITI Non-Linear Model):   0.1158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2751
 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):  8.05E-005 Pa (6.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  0.322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.9877 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.218 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.055000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.763 Min
   Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1902
      Log Koc:  3.279 

 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 = 1.962 (BCF = 91.68)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.017E+007  hours   (8.406E+005 days)
    Half-Life from Model Lake : 2.201E+008  hours   (9.17E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.000678        0.28         1000       
   Water     9.7             1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.755           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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