ChemSpider 2D Image | 1',5',6',7',8',14',15',16'-Octamethyldispiro[1,3-dioxolane-2,17'-hexacyclo[12.2.1.1~5,8~.0~2,13~.0~3,10~.0~4,9~]octadeca[6,11,15]triene-18',2''-[1,3]dioxolane] | C30H40O4

1',5',6',7',8',14',15',16'-Octamethyldispiro[1,3-dioxolane-2,17'-hexacyclo[12.2.1.15,8.02,13.03,10.04,9]octadeca[6,11,15]triene-18',2''-[1,3]dioxolane]

  • Molecular FormulaC30H40O4
  • Average mass464.636 Da
  • Monoisotopic mass464.292664 Da
  • ChemSpider ID3804587

More details:

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

1',5',6',7',8',14',15',16'-Octamethyldispiro[1,3-dioxolane-2,17'-hexacyclo[12.2.1.15,8.02,13.03,10.04,9]octadeca[6,11,15]triene-18',2''-[1,3]dioxolane] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 102.2±36.9 °C
Index of Refraction: 1.605
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21141.13
ACD/KOC (pH 5.5): 43402.29
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 21141.13
ACD/KOC (pH 7.4): 43402.29
Polar Surface Area: 37 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 378.6±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) =  9.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-009  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  1.238e-005
       log Kow used: 9.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2218e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.35  (KowWin est)
  Log Kaw used:  -6.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.9667
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8650  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2178  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0894
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2253
 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):  3.89E-005 Pa (2.92E-007 mm Hg)
  Log Koa (Koawin est  ): 15.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0771 
       Octanol/air (Koa) model:  861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.5962 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.366 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.787498 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.438 Min
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.208E+004
      Log Koc:  4.082 

 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 = 1.586 (BCF = 38.53)
       log Kow used: 9.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.09E+004  hours   (3371 days)
    Half-Life from Model Lake : 8.828E+005  hours   (3.678E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00176         0.409        1000       
   Water     0.745           4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.5            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

Click to predict properties on the Chemicalize site


Advertisement