ChemSpider 2D Image | 8,10,19,20-Tetraoxatrispiro(5.2.2.5.2.2)heneicosane | C17H28O4

8,10,19,20-Tetraoxatrispiro(5.2.2.5.2.2)heneicosane

  • Molecular FormulaC17H28O4
  • Average mass296.402 Da
  • Monoisotopic mass296.198761 Da
  • ChemSpider ID84594

More details:

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

57565-08-9 [RN]
8,10,19,20-Tetraoxatrispiro(5.2.2.5.2.2)heneicosane
8,10,19,20-Tetraoxatrispiro[5.2.2.5.2.2]heneicosane [ACD/Index Name]
8,10,19,20-Tetraoxatrispiro[5.2.2.512.29.26]henicosan [German] [ACD/IUPAC Name]
8,10,19,20-Tetraoxatrispiro[5.2.2.512.29.26]henicosane [ACD/IUPAC Name]
8,10,19,20-Tétraoxatrispiro[5.2.2.512.29.26]hénicosane [French] [ACD/IUPAC Name]

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

NSC194645 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 389.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 119.0±33.3 °C
Index of Refraction: 1.526
Molar Refractivity: 79.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2559.96
ACD/KOC (pH 5.5): 9576.55
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2559.96
ACD/KOC (pH 7.4): 9576.55
Polar Surface Area: 37 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 259.4±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000155 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):  0.5725
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.265E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -6.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3348
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8731  (months      )
   Biowin4 (Primary Survey Model) :   2.9208  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3152
   Biowin6 (MITI Non-Linear Model):   0.1244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8758
 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):  0.0207 Pa (0.000155 mm Hg)
  Log Koa (Koawin est  ): 11.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000145 
       Octanol/air (Koa) model:  0.0964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00522 
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1617 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.29
      Log Koc:  1.012 

 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 = 3.224 (BCF = 1676)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+005  hours   (5350 days)
    Half-Life from Model Lake : 1.401E+006  hours   (5.837E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.0234          6.09         1000       
   Water     6.26            1.44e+003    1000       
   Soil      70              2.88e+003    1000       
   Sediment  23.7            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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