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Search term: LMKOYXZMUWDXKW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-(6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)-1-propanone | C23H28O7

1-(6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)-1-propanone

  • Molecular FormulaC23H28O7
  • Average mass416.464 Da
  • Monoisotopic mass416.183502 Da
  • ChemSpider ID3828478

More details:

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

1-(6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)-1-propanon [German] [ACD/IUPAC Name]
1-(6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)-1-propanone [ACD/IUPAC Name]
1-(6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadécin-2-yl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)- [ACD/Index Name]
1-(5,6,7,8,9,10,11,16,17,18,19,20,21,22-tetradecahydrobenzo[a]benzo[3,4-j][18] annulen-2-yl)propan-1-one
1-(5,6,7,8,9,10,11,16,17,18,19,20,21,22-tetradecahydrobenzo[a]benzo[3,4-j][18]annulen-2-yl)propan-1-one
1-(6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)propan-1-one
85064-11-5 [RN]

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

ZINC04952081 [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: 583.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 252.0±30.2 °C
    Index of Refraction: 1.503
    Molar Refractivity: 110.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.38
    ACD/KOC (pH 5.5): 371.99
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.38
    ACD/KOC (pH 7.4): 371.99
    Polar Surface Area: 72 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 373.2±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-011  (Modified Grain method)
    Subcooled liquid VP: 5.86E-009 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):  0.2008
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-015  atm-m3/mole
   Group Method:   7.39E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -13.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3890
   Biowin2 (Non-Linear Model)     :   0.2273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0065  (months      )
   Biowin4 (Primary Survey Model) :   3.5136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6399
   Biowin6 (MITI Non-Linear Model):   0.4000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0399
 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):  7.81E-007 Pa (5.86E-009 mm Hg)
  Log Koa (Koawin est  ): 16.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84 
       Octanol/air (Koa) model:  1.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8511 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2613
      Log Koc:  3.417 

 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 = 1.139 (BCF = 13.76)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.617E+010  hours   (6.737E+008 days)
    Half-Life from Model Lake : 1.764E+011  hours   (7.349E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       8.05e-005       2.76         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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