ChemSpider 2D Image | 3,11-Di(2-furyl)-2,4,10,12-tetraoxadispiro[5.1.5.2]pentadecan-7-one | C19H20O7

3,11-Di(2-furyl)-2,4,10,12-tetraoxadispiro[5.1.5.2]pentadecan-7-one

  • Molecular FormulaC19H20O7
  • Average mass360.358 Da
  • Monoisotopic mass360.120911 Da
  • ChemSpider ID1135199

More details:






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

2,4,10,12-Tetraoxadispiro[5.1.5.2]pentadecan-7-one, 3,11-di-2-furanyl- [ACD/Index Name]
3,11-Di(2-furyl)-2,4,10,12-tetraoxadispiro[5.1.5.2]pentadecan-7-on [German] [ACD/IUPAC Name]
3,11-Di(2-furyl)-2,4,10,12-tetraoxadispiro[5.1.5.2]pentadecan-7-one [ACD/IUPAC Name]
3,11-Di(2-furyl)-2,4,10,12-tétraoxadispiro[5.1.5.2]pentadécan-7-one [French] [ACD/IUPAC Name]
3,11-di-2-furyl-2,4,10,12-tetraoxadispiro[5.1.5.2]pentadecan-7-one

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

ZINC01195164 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 530.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.8±28.7 °C
Index of Refraction: 1.590
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.41
ACD/KOC (pH 5.5): 401.00
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.41
ACD/KOC (pH 7.4): 401.00
Polar Surface Area: 80 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 261.6±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 6.05E-007 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):  588.9
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8157.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.743E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -12.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1745
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9214  (months      )
   Biowin4 (Primary Survey Model) :   2.9598  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0471
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4798
 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):  8.07E-005 Pa (6.05E-007 mm Hg)
  Log Koa (Koawin est  ): 13.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0372 
       Octanol/air (Koa) model:  9.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.573 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.9849 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.586 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.91
      Log Koc:  1.076 

 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 = 0.165 (BCF = 1.462)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.379E+011  hours   (5.746E+009 days)
    Half-Life from Model Lake : 1.504E+012  hours   (6.268E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.36e-007       0.853        1000       
   Water     41.6            1.44e+003    1000       
   Soil      58.3            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr




                    

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