ChemSpider 2D Image | 2,3-NAPHTHO-15-CROWN-5 | C18H22O5

2,3-NAPHTHO-15-CROWN-5

  • Molecular FormulaC18H22O5
  • Average mass318.364 Da
  • Monoisotopic mass318.146729 Da
  • ChemSpider ID2040920

More details:






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

17454-47-6 [RN]
2,3,5,6,8,9,11,12-Octahydronaphtho[2,3-b][1,4,7,10,13]pentaoxacyclopentadecin [German] [ACD/IUPAC Name]
2,3,5,6,8,9,11,12-Octahydronaphtho[2,3-b][1,4,7,10,13]pentaoxacyclopentadecine [ACD/IUPAC Name]
2,3,5,6,8,9,11,12-Octahydronaphto[2,3-b][1,4,7,10,13]pentaoxacyclopentadécine [French] [ACD/IUPAC Name]
2,3-NAPHTHO-15-CROWN-5
Naphtho[2,3-b]-1,4,7,10,13-pentaoxacyclopentadecin, 2,3,5,6,8,9,11,12-octahydro- [ACD/Index Name]
[17454-47-6] [RN]
2,5,8,11,14-Pentaoxa-tricyclo[13.8.0.0*17,22*]tricosa-1(15),16,18,20,22-pentaene
2393-18-2 [RN]
2H,3H,5H,6H,8H,9H,11H,12H-NAPHTHO[2,3-B]1,4,7,10,13-PENTAOXACYCLOPENTADECANE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1651900 [DBID]
MFCD00068674 [DBID]
70385_FLUKA [DBID]
ZINC04269387 [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: 486.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 203.0±28.6 °C
Index of Refraction: 1.525
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 12.03
ACD/KOC (pH 5.5): 206.52
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 12.03
ACD/KOC (pH 7.4): 206.52
Polar Surface Area: 46 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 285.2±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-007 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):  86.23
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1413.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-012  atm-m3/mole
   Group Method:   2.50E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.613E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -9.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1823
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3670
   Biowin6 (MITI Non-Linear Model):   0.1508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1123
 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):  0.000117 Pa (8.76E-007 mm Hg)
  Log Koa (Koawin est  ): 12.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  0.494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.481 
       Mackay model           :  0.673 
       Octanol/air (Koa) model:  0.975 

 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): 0.577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42
      Log Koc:  1.623 

 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 = 1.144 (BCF = 13.94)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.179E+009  hours   (1.741E+008 days)
    Half-Life from Model Lake : 4.559E+010  hours   (1.899E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       4.58e-006       1            1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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