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Search term: MF = 'C_{28}H_{28}O_{6}'
ChemSpider 2D Image | MFCD00068652 | C28H28O6

MFCD00068652

  • Molecular FormulaC28H28O6
  • Average mass460.518 Da
  • Monoisotopic mass460.188599 Da
  • ChemSpider ID2033068

More details:

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

7,8,10,11,20,21,23,24-Octahydrodinaphtho[2,3-b:2',3'-k][1,4,7,10,13,16]hexaoxacyclooctadecin [German] [ACD/IUPAC Name]
7,8,10,11,20,21,23,24-Octahydrodinaphtho[2,3-b:2',3'-k][1,4,7,10,13,16]hexaoxacyclooctadecine [ACD/IUPAC Name]
7,8,10,11,20,21,23,24-Octahydrodinaphto[2,3-b:2',3'-k][1,4,7,10,13,16]hexaoxacyclooctadécine [French] [ACD/IUPAC Name]
Dinaphtho[2,3-b:2',3'-k][1,4,7,10,13,16]hexaoxacyclooctadecin, 7,8,10,11,20,21,23,24-octahydro- [ACD/Index Name]
MFCD00068652
14098-27-2 [RN]
7,8,10,11,20,21,23,24-OCTAHYDRODINAPHTHO[2,3-B:2,3-K][1,4,7,10,13,16]HEXAOXACYCLOOCTADECINE
7,8,10,11,20,21,23,24-octahydrodinaphtho[2,3-b:2',3'-k][1,4,7,10,13,16]hexaoxacyclooctadecine (en)
AC1MBK17
AGN-PC-0KKIEG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03847083 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 649.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 260.5±31.4 °C
    Index of Refraction: 1.583
    Molar Refractivity: 131.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1418.02
    ACD/KOC (pH 5.5): 6274.40
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1418.02
    ACD/KOC (pH 7.4): 6274.40
    Polar Surface Area: 55 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 393.4±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-014  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  0.001458
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-015  atm-m3/mole
   Group Method:   1.23E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.832E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -12.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3612
   Biowin2 (Non-Linear Model)     :   0.1984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9316  (months      )
   Biowin4 (Primary Survey Model) :   3.4723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3824
   Biowin6 (MITI Non-Linear Model):   0.0864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0716
 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):  5.16E-009 Pa (3.87E-011 mm Hg)
  Log Koa (Koawin est  ): 18.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  581 
       Octanol/air (Koa) model:  4.23E+005 
   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 = 256.0624 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.971E+005
      Log Koc:  5.776 

 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 = 3.657 (BCF = 4544)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.021E+010  hours   (4.256E+008 days)
    Half-Life from Model Lake : 1.114E+011  hours   (4.643E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.00733         1            1000       
   Water     3.96            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  45.5            1.3e+004     0          
     Persistence Time: 3.77e+003 hr

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