ChemSpider 2D Image | 7'-Oxo-7',7a'-dihydro-1a'H-spiro[naphtho[1,8-de][1,3]dioxine-2,2'-naphtho[2,3-b]oxirene]-3',6'-diyl bis(methoxyacetate) | C26H20O10

7'-Oxo-7',7a'-dihydro-1a'H-spiro[naphtho[1,8-de][1,3]dioxine-2,2'-naphtho[2,3-b]oxirene]-3',6'-diyl bis(methoxyacetate)

  • Molecular FormulaC26H20O10
  • Average mass492.431 Da
  • Monoisotopic mass492.105652 Da
  • ChemSpider ID9082391

More details:

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

7'-Oxo-7',7a'-dihydro-1a'H-spiro[naphtho[1,8-de][1,3]dioxine-2,2'-naphtho[2,3-b]oxirene]-3',6'-diyl bis(methoxyacetate) [ACD/IUPAC Name]
Acetic acid, 2-methoxy-, 1'a,7'a-dihydro-7'-oxospiro[naphtho[1,8-de]-1,3-dioxin-2,2'(7'H)-naphth[2,3-b]oxirene]-3',6'-diyl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 718.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 307.9±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.72
ACD/KOC (pH 5.5): 570.11
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.72
ACD/KOC (pH 7.4): 570.11
Polar Surface Area: 119 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 322.6±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-013  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.07486
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.185E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -16.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0939
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0145  (months      )
   Biowin4 (Primary Survey Model) :   3.5445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7051
   Biowin6 (MITI Non-Linear Model):   0.1622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7538
 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):  1.6E-008 Pa (1.2E-010 mm Hg)
  Log Koa (Koawin est  ): 20.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  188 
       Octanol/air (Koa) model:  3.47E+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 = 211.6071 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.833E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.050  hours  
  Kb Half-Life at pH 7:      10.504  hours  

  Total Ka (acid-catalyzed) at 25 deg C :  3.335E-007  L/mol-sec
  Ka Half-Life at pH 7: 6.586E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.092 (BCF = 12.36)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.855E+015  hours   (1.19E+014 days)
    Half-Life from Model Lake : 3.115E+016  hours   (1.298E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       2.84e-008       1.21         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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