ChemSpider 2D Image | Benzyl 8-hydroxy-12-methoxy-3,10-dioxotetracyclo[10.2.2.0~2,11~.0~4,9~]hexadeca-4,6,8,13-tetraen-5-yl carbonate | C25H22O7

Benzyl 8-hydroxy-12-methoxy-3,10-dioxotetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-5-yl carbonate

  • Molecular FormulaC25H22O7
  • Average mass434.438 Da
  • Monoisotopic mass434.136566 Da
  • ChemSpider ID4224617

More details:






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

Benzyl 8-hydroxy-12-methoxy-3,10-dioxotetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-5-yl carbonate [ACD/IUPAC Name]
Benzyl-8-hydroxy-12-methoxy-3,10-dioxotetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-5-ylcarbonat [German] [ACD/IUPAC Name]
Carbonate de benzyle et de 8-hydroxy-12-méthoxy-3,10-dioxotétracyclo[10.2.2.02,11.04,9]hexadéca-4,6,8,13-tétraén-5-yle [French] [ACD/IUPAC Name]
Carbonic acid, 1,4,4a,9,9a,10-hexahydro-8-hydroxy-1-methoxy-9,10-dioxo-1,4-ethanoanthracen-5-yl phenylmethyl ester [ACD/Index Name]
484025-13-0 [RN]
AGN-PC-05Y8SH
benzyl (8-hydroxy-1-methoxy-9,10-dioxo-1,4,4a,9,9a,10-hexahydro-1,4-ethanoanthracen-5-yl) carbonate
MCULE-6631505066
MolPort-002-806-654
RHXQREPTELGYAS-UHFFFAOYSA-N

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

AG-650/41069149 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 644.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 223.1±25.0 °C
Index of Refraction: 1.656
Molar Refractivity: 112.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 791.48
ACD/KOC (pH 5.5): 3963.32
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 67.75
ACD/KOC (pH 7.4): 339.25
Polar Surface Area: 99 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 306.0±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-014  (Modified Grain method)
    Subcooled liquid VP: 2.12E-011 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):  16.4
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.642E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -11.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2670
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0517  (months      )
   Biowin4 (Primary Survey Model) :   3.0579  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1201
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2639
 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):  2.83E-009 Pa (2.12E-011 mm Hg)
  Log Koa (Koawin est  ): 14.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  191 
   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 = 114.6954 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  7547
      Log Koc:  3.878 

 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 = 0.837 (BCF = 6.872)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.145E+010  hours   (1.311E+009 days)
    Half-Life from Model Lake : 3.431E+011  hours   (1.43E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.011           2.05         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.35            1.3e+004     0          
     Persistence Time: 2.39e+003 hr




                    

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