ChemSpider 2D Image | 2,3,4,6-Tetramethoxy-5H-benzo[7]annulen-5-one | C15H16O5

2,3,4,6-Tetramethoxy-5H-benzo[7]annulen-5-one

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID204871

More details:






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

2,3,4,6-Tetramethoxy-5H-benzo[7]annulen-5-on [German] [ACD/IUPAC Name]
2,3,4,6-Tetramethoxy-5H-benzo[7]annulen-5-one [ACD/IUPAC Name]
2,3,4,6-Tétraméthoxy-5H-benzo[7]annulén-5-one [French] [ACD/IUPAC Name]
5H-Benzocyclohepten-5-one, 2,3,4,6-tetramethoxy- [ACD/Index Name]
2,3,4,6-tetramethoxybenzo[7]annulen-5-one
2,3,4,6-Tetramethoxy-benzocyclohepten-5-one
2,7,8,9-tetramethoxybenzo[a][7]annulen-1-one
6273-57-0 [RN]
6789-99-7 [RN]
CHEMBL134871
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00160614 [DBID]
ChemDiv2_001976 [DBID]
DivK1c_006586 [DBID]
KBio1_001530 [DBID]
KBio2_002485 [DBID]
KBio2_005053 [DBID]
KBio2_007621 [DBID]
KBioSS_002492 [DBID]
NSC35623 [DBID]
NSC52570 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 483.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 217.0±28.8 °C
Index of Refraction: 1.561
Molar Refractivity: 73.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.40
ACD/KOC (pH 5.5): 116.39
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.40
ACD/KOC (pH 7.4): 116.39
Polar Surface Area: 54 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 225.5±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-006  (Modified Grain method)
    Subcooled liquid VP: 2.35E-005 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):  508.6
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.22 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 :   1.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -8.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6712
   Biowin2 (Non-Linear Model)     :   0.8752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6235
   Biowin6 (MITI Non-Linear Model):   0.3840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0867
 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):  0.00313 Pa (2.35E-005 mm Hg)
  Log Koa (Koawin est  ): 9.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000957 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0334 
       Mackay model           :  0.0711 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.5851 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.997 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   Fraction sorbed to airborne particulates (phi): 0.0523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.87
      Log Koc:  1.968 

 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 = -0.170 (BCF = 0.6763)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.377E+006  hours   (2.24E+005 days)
    Half-Life from Model Lake : 5.866E+007  hours   (2.444E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0018          0.357        1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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