ChemSpider 2D Image | 8,9,11,12,14,15,17,18,20,21-Decahydrodinaphtho[2,1-q:1',2'-s][1,4,7,10,13,16]hexaoxacycloicosine | C30H32O6

8,9,11,12,14,15,17,18,20,21-Decahydrodinaphtho[2,1-q:1',2'-s][1,4,7,10,13,16]hexaoxacycloicosine

  • Molecular FormulaC30H32O6
  • Average mass488.572 Da
  • Monoisotopic mass488.219879 Da
  • ChemSpider ID165912

More details:






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

4,5,7,8,10,11,13,14,16,17-Decahydrodinaphtho[2,1-q:1′,2′-s][1,4,7,10,13,16]hexaoxacycloeicosin
41051-90-5 [RN]
8,9,11,12,14,15,17,18,20,21-Decahydrodinaphtho[2,1-q:1',2'-s][1,4,7,10,13,16]hexaoxacycloicosin [German] [ACD/IUPAC Name]
8,9,11,12,14,15,17,18,20,21-Decahydrodinaphtho[2,1-q:1',2'-s][1,4,7,10,13,16]hexaoxacycloicosine [ACD/IUPAC Name]
8,9,11,12,14,15,17,18,20,21-Décahydrodinaphto[2,1-q:1',2'-s][1,4,7,10,13,16]hexaoxacycloicosine [French] [ACD/IUPAC Name]
Dinaphtho[2,1-q:1',2'-s][1,4,7,10,13,16]hexaoxacycloeicosin, 8,9,11,12,14,15,17,18,20,21-decahydro- [ACD/Index Name]
(S)-2,2'-BINAPHTHYL-20-CROWN-6
41024-92-4 [RN]
75684-69-4 [RN]
Binaphthyl-20-C-6
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 704.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 279.5±32.8 °C
Index of Refraction: 1.570
Molar Refractivity: 140.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2771.00
ACD/KOC (pH 5.5): 10135.24
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2771.00
ACD/KOC (pH 7.4): 10135.24
Polar Surface Area: 55 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 428.9±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-015  (Modified Grain method)
    Subcooled liquid VP: 3.55E-012 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):  0.003134
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-016  atm-m3/mole
   Group Method:   2.94E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -13.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6107
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9685  (months      )
   Biowin4 (Primary Survey Model) :   3.2581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0492
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1822
 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):  4.73E-010 Pa (3.55E-012 mm Hg)
  Log Koa (Koawin est  ): 18.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E+003 
       Octanol/air (Koa) model:  1.94E+006 
   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 = 218.7242 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 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    :  6398
      Log Koc:  3.806 

 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 = 3.197 (BCF = 1573)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.402E+014  hours   (1.834E+013 days)
    Half-Life from Model Lake : 4.802E+015  hours   (2.001E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       5.71e-006       1.17         1000       
   Water     5.92            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 3.58e+003 hr




                    

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