ChemSpider 2D Image | MFCD02685109 | C28H38O7

MFCD02685109

  • Molecular FormulaC28H38O7
  • Average mass486.597 Da
  • Monoisotopic mass486.261749 Da
  • ChemSpider ID3844666

More details:

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

2,2,7,7,12,12,17,17-Octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),18-dien-3,6,8,11,13,16-hexon [German] [ACD/IUPAC Name]
2,2,7,7,12,12,17,17-Octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),18-diene-3,6,8,11,13,16-hexone [ACD/IUPAC Name]
2,2,7,7,12,12,17,17-Octaméthyl-21-oxabicyclo[16.2.1]hénicosa-1(20),18-diène-3,6,8,11,13,16-hexone [French] [ACD/IUPAC Name]
21-Oxabicyclo[16.2.1]heneicosa-18,20-diene-3,6,8,11,13,16-hexone, 2,2,7,7,12,12,17,17-octamethyl- [ACD/Index Name]
MFCD02685109
OCTAMETHYL-21-OXA-BICYCLO(16.2.1)HENEICOSA-1(20),18-DIENE-3,6,8,11,13,16-HEXAONE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 633.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 320.7±24.2 °C
Index of Refraction: 1.466
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.59
ACD/KOC (pH 5.5): 937.42
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.59
ACD/KOC (pH 7.4): 937.42
Polar Surface Area: 116 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 464.6±3.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.91E-011 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):  1.903
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10640 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -18.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1789
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1405  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3986  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3795
   Biowin6 (MITI Non-Linear Model):   0.0427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3997
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 21.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  1.74E+009 
   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 = 127.6771 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.621E+006
      Log Koc:  6.559 

 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 = 1.699 (BCF = 50.05)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.839E+017  hours   (1.183E+016 days)
    Half-Life from Model Lake : 3.097E+018  hours   (1.29E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       7.98e-010       2.01         1000       
   Water     6.15            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.236           3.89e+004    0          
     Persistence Time: 6.82e+003 hr

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