ChemSpider 2D Image | 7,13,20,26-Tetraoxatetraspiro[5.2.1.2.5~14~.2~11~.3~9~.2~6~]hexacosan-10-one | C22H34O5

7,13,20,26-Tetraoxatetraspiro[5.2.1.2.514.211.39.26]hexacosan-10-one

  • Molecular FormulaC22H34O5
  • Average mass378.502 Da
  • Monoisotopic mass378.240631 Da
  • ChemSpider ID242259

More details:

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

7,13,20,26-Tetraoxatetraspiro[5.2.1.2.5.2.3.2]hexacosan-10-one [ACD/Index Name]
7,13,20,26-Tetraoxatetraspiro[5.2.1.2.514.211.39.26]hexacosan-10-on [German] [ACD/IUPAC Name]
7,13,20,26-Tetraoxatetraspiro[5.2.1.2.514.211.39.26]hexacosan-10-one [ACD/IUPAC Name]
7,13,20,26-Tétraoxatétraspiro[5.2.1.2.514.211.39.26]hexacosan-10-one [French] [ACD/IUPAC Name]
39726-86-8 [RN]
7,13,20,26-TETRAOXATETRASPIRO[5.2.1.2.514.211.39.26]HEXACOSAN-10-ONE

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

NSC122126 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 534.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 232.2±28.8 °C
Index of Refraction: 1.545
Molar Refractivity: 100.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 801.15
ACD/KOC (pH 5.5): 4169.45
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 801.15
ACD/KOC (pH 7.4): 4169.45
Polar Surface Area: 54 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 318.9±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.35E-006 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):  0.1702
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.647 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.550E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -9.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5510
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4571  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6267  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3155
   Biowin6 (MITI Non-Linear Model):   0.0847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9620
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 14.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.8150 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.33
      Log Koc:  1.286 

 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 = 3.256 (BCF = 1803)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.09E+008  hours   (8.709E+006 days)
    Half-Life from Model Lake :  2.28E+009  hours   (9.5E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       1.38e-005       2.07         1000       
   Water     2.66            4.32e+003    1000       
   Soil      79.8            8.64e+003    1000       
   Sediment  17.5            3.89e+004    0          
     Persistence Time: 9.85e+003 hr

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