ChemSpider 2D Image | atrovirisidone | C24H26O7

atrovirisidone

  • Molecular FormulaC24H26O7
  • Average mass426.459 Da
  • Monoisotopic mass426.167847 Da
  • ChemSpider ID8517864

More details:






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

1,3,7-Trihydroxy-6-methoxy-8,9-bis(3-methyl-2-buten-1-yl)-11H-dibenzo[b,e][1,4]dioxepin-11-on [German] [ACD/IUPAC Name]
1,3,7-Trihydroxy-6-methoxy-8,9-bis(3-methyl-2-buten-1-yl)-11H-dibenzo[b,e][1,4]dioxepin-11-one [ACD/IUPAC Name]
1,3,7-Trihydroxy-6-méthoxy-8,9-bis(3-méthyl-2-butén-1-yl)-11H-dibenzo[b,e][1,4]dioxépin-11-one [French] [ACD/IUPAC Name]
1,3,7-Trihydroxy-6-methoxy-8,9-bis(3-methylbut-2-en-1-yl)-11H-dibenzo[b,e][1,4]dioxepin-11-one
11H-Dibenzo[b,e][1,4]dioxepin-11-one, 1,3,7-trihydroxy-6-methoxy-8,9-bis(3-methyl-2-buten-1-yl)- [ACD/Index Name]
atrovirisidone
1,3,7-trihydroxy-6-methoxy-8,9-di(3-methyl-2-butenyl)-1H-dibenzo[b,e]-[1,4]dioxepin-11-one
5,12,14-trihydroxy-4-methoxy-6,7-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0??,?]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
5,12,14-trihydroxy-4-methoxy-6,7-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
5,12,14-trihydroxy-4-methoxy-6,7-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0³,â¸]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 647.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 221.8±25.0 °C
Index of Refraction: 1.614
Molar Refractivity: 116.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6408.00
ACD/KOC (pH 5.5): 18179.09
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1156.56
ACD/KOC (pH 7.4): 3281.07
Polar Surface Area: 105 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 333.2±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-016  (Modified Grain method)
    Subcooled liquid VP: 1.94E-013 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):  0.001359
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.776E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -13.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4393
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2897
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6268
 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):  2.59E-011 Pa (1.94E-013 mm Hg)
  Log Koa (Koawin est  ): 19.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+005 
       Octanol/air (Koa) model:  1.9E+007 
   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 = 377.4616 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.402 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   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    :  2.832E+006
      Log Koc:  6.452 

 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 = 4.401 (BCF = 2.52e+004)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.956E+011  hours   (3.732E+010 days)
    Half-Life from Model Lake :  9.77E+012  hours   (4.071E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.00327         0.218        1000       
   Water     2.44            900          1000       
   Soil      31.1            1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 2.96e+003 hr




                    

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