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Search term: MF = 'C_{19}H_{22}O_{6}'

ChemSpider 2D Image | 6,7,9,10,18,19-Hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-ol | C19H22O6

6,7,9,10,18,19-Hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-ol

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID317209

More details:






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

17H-Dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-ol, 6,7,9,10,18,19-hexahydro- [ACD/Index Name]
6,7,9,10,18,19-Hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-ol [ACD/IUPAC Name]
6,7,9,10,18,19-Hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-ol [German] [ACD/IUPAC Name]
6,7,9,10,18,19-Hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadécin-18-ol [French] [ACD/IUPAC Name]
5,6,7,8,9,10,11,16,17,18,19,20-dodecahydrodibenzo[a,h][16]annulen-18-ol
6-Hydroxy-2,3,9,10-dibenzo-1,4,8,11,14-pentaoxacyclohexadeca-2,9,-diene
6-Hydroxy-2,3,9,10-dibenzo-1,4,8,11,14-pentaoxacyclohexadeca-2,9-diene

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

NSC615628 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 260.9±30.1 °C
Index of Refraction: 1.528
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.23
ACD/KOC (pH 5.5): 221.05
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.23
ACD/KOC (pH 7.4): 221.05
Polar Surface Area: 66 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 295.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-011  (Modified Grain method)
    Subcooled liquid VP: 9.48E-010 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):  11.21
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-015  atm-m3/mole
   Group Method:   3.22E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.278E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -13.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9217
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8217
   Biowin6 (MITI Non-Linear Model):   0.7240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0204
 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):  1.26E-007 Pa (9.48E-010 mm Hg)
  Log Koa (Koawin est  ): 15.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.4002 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1282
      Log Koc:  3.108 

 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 = 1.251 (BCF = 17.84)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.384E+009  hours   (1.41E+008 days)
    Half-Life from Model Lake : 3.692E+010  hours   (1.538E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.00307         3.04         1000       
   Water     15.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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