ChemSpider 2D Image | DI5400000 | C14H20O5

DI5400000

  • Molecular FormulaC14H20O5
  • Average mass268.306 Da
  • Monoisotopic mass268.131073 Da
  • ChemSpider ID75956

More details:






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

1,4,7,10,13-Benzopentaoxacyclopentadecin, 2,3,5,6,8,9,11,12-octahydro- [ACD/Index Name]
14098-44-3 [RN]
2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin [German] [ACD/IUPAC Name]
2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine [ACD/IUPAC Name]
2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadécine [French] [ACD/IUPAC Name]
237-947-6 [EINECS]
benzo-15-crown-5
BENZO-15-CROWN-5-ETHER
DI5400000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

282790_ALDRICH [DBID]
AH-283/31127055 [DBID]
BRN 1624106 [DBID]
CCRIS 3608 [DBID]
CHEBI:37444 [DBID]
NSC175877 [DBID]
ZINC04240640 [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: 399.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 165.9±27.8 °C
Index of Refraction: 1.466
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 48.28
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 48.28
Polar Surface Area: 46 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 251.1±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) =  1.22
    Log Kow (Exper. database match) =  0.91
       Exper. Ref:  Stolwijk,TB et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-005  (Modified Grain method)
    MP  (exp database):  78-80 deg C
    Subcooled liquid VP: 4.66E-005 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):  3120
       log Kow used: 0.91 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-011  atm-m3/mole
   Group Method:   3.62E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (exp database)
  Log Kaw used:  -8.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1585
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4995
   Biowin6 (MITI Non-Linear Model):   0.3720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9215
 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):  0.00621 Pa (4.66E-005 mm Hg)
  Log Koa (Koawin est  ): 9.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000483 
       Octanol/air (Koa) model:  0.00156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0372 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6636 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (expkow database)

 Volatilization from Water:
    Henry LC:  3.62E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.649E+008  hours   (1.104E+007 days)
    Half-Life from Model Lake :  2.89E+009  hours   (1.204E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.78e-005       3.44         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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