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Search term: VFTFKUDGYRBSAL-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 15-Crown-5 | C10H20O5

15-Crown-5

  • Molecular FormulaC10H20O5
  • Average mass220.263 Da
  • Monoisotopic mass220.131073 Da
  • ChemSpider ID33416

More details:

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

1,4,7,10,13-Pentaoxacyclopentadecan [German] [ACD/IUPAC Name]
1,4,7,10,13-pentaoxacyclopentadecanato
1,4,7,10,13-Pentaoxacyclopentadecane [ACD/Index Name] [ACD/IUPAC Name]
1,4,7,10,13-Pentaoxacyclopentadécane [French] [ACD/IUPAC Name]
15C5
15-Crown 5-Ether
15-Crown-5 [Wiki]
15-Crown-5 ether
15-Crown-5-ether
15-冠-5 [Chinese]
More...

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

15328_FLUKA [DBID]
188832_ALDRICH [DBID]
28123_FLUKA [DBID]
BRN 1618144 [DBID]
CCRIS 3586 [DBID]
CHEBI:32401 [DBID]
ZINC03861363 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1744 (estimated with error: 68) NIST Spectra mainlib_133312, replib_108156, replib_102642, replib_232396

    • Retention Index (Normal Alkane):

      1554 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 33100275; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      2431 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 33100275; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Njoroge, S.M.; Koaze, H.; Karanja, P.N.; Sawamura, M., Essential oil constituents of three varieties of Kenyan sweet oranges (Citrus sinensis), Flavour Fragr. J., 20, 2005, 80-85.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 350.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 139.1±25.0 °C
Index of Refraction: 1.404
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.85
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.85
Polar Surface Area: 46 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 221.3±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) =  -1.14
    Log Kow (Exper. database match) =  -0.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00144  (Modified Grain method)
    BP  (exp database):  100-135 @ 0.2 mm Hg deg C
    Subcooled liquid VP: 0.00263 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):  8.817e+004
       log Kow used: -0.48 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-011  atm-m3/mole
   Group Method:   1.09E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.734E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (exp database)
  Log Kaw used:  -9.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0941
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2615
   Biowin6 (MITI Non-Linear Model):   0.1188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6503
 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):  0.351 Pa (0.00263 mm Hg)
  Log Koa (Koawin est  ): 8.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-006 
       Octanol/air (Koa) model:  8.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000309 
       Mackay model           :  0.000684 
       Octanol/air (Koa) model:  0.00711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.0780 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000496 (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: -0.48 (expkow database)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.972E+011  hours   (3.322E+010 days)
    Half-Life from Model Lake : 8.697E+012  hours   (3.624E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.52e-008       3.66         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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