ChemSpider 2D Image | 21-Crown-7 | C14H28O7

21-Crown-7

  • Molecular FormulaC14H28O7
  • Average mass308.368 Da
  • Monoisotopic mass308.183502 Da
  • ChemSpider ID84104

More details:

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

1,4,7,10,13,16,19-Heptaoxacycloheneicosane [ACD/Index Name]
1,4,7,10,13,16,19-Heptaoxacyclohenicosan [German] [ACD/IUPAC Name]
1,4,7,10,13,16,19-Heptaoxacyclohenicosane [ACD/IUPAC Name]
1,4,7,10,13,16,19-Heptaoxacyclohénicosane [French] [ACD/IUPAC Name]
21-Crown-7
33089-36-0 [RN]
251-373-3 [EINECS]
34067-76-0 [RN]
MFCD00054526

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

CCRIS 3602 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 448.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 184.8±27.2 °C
    Index of Refraction: 1.404
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.95
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.14
    ACD/LogD (pH 7.4): -0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.14
    Polar Surface Area: 65 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 309.8±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) =  -1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-006  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  3.054e+005
       log Kow used: -1.69 (estimated)
       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 :   5.35E-015  atm-m3/mole
   Group Method:   4.99E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.783E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.69  (KowWin est)
  Log Kaw used:  -12.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8308
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0812
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6449
 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):  0.00393 Pa (2.95E-005 mm Hg)
  Log Koa (Koawin est  ): 10.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000763 
       Octanol/air (Koa) model:  0.0229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0268 
       Mackay model           :  0.0575 
       Octanol/air (Koa) model:  0.647 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.1092 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0422 (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: -1.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-021 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.06E+017  hours   (8.585E+015 days)
    Half-Life from Model Lake : 2.248E+018  hours   (9.366E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.21e-014       2.62         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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