ChemSpider 2D Image | MFCD00054544 | C18H28O5

MFCD00054544

  • Molecular FormulaC18H28O5
  • Average mass324.412 Da
  • Monoisotopic mass324.193665 Da
  • ChemSpider ID522529

More details:

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

1,4,7,10,13-Benzopentaoxacyclopentadecin, 15-(1,1-dimethylethyl)-2,3,5,6,8,9,11,12-octahydro- [ACD/Index Name]
15-(2-Methyl-2-propanyl)-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin [German] [ACD/IUPAC Name]
15-(2-Methyl-2-propanyl)-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine [ACD/IUPAC Name]
15-(2-Méthyl-2-propanyl)-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadécine [French] [ACD/IUPAC Name]
15-(tert-butyl)-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
15196-73-3 [RN]
15-tert-Butyl-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
4-TERT-BUTYLBENZO-15-CROWN-5
MFCD00054544
1,4,7,10,13-Benzopentaoxacyclopentadecin,15-(1,1-dimethylethyl)-2,3,5,6,8,9,11,12-octahydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1687768 [DBID]
ZINC03895784 [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: 436.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 175.0±28.6 °C
Index of Refraction: 1.465
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.08
ACD/KOC (pH 5.5): 308.51
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.08
ACD/KOC (pH 7.4): 308.51
Polar Surface Area: 46 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 317.8±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) =  3.13
    Log Kow (Exper. database match) =  2.26
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-007  (Modified Grain method)
    Subcooled liquid VP: 6.72E-006 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):  103.6
       log Kow used: 2.26 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1461.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-011  atm-m3/mole
   Group Method:   7.92E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (exp database)
  Log Kaw used:  -8.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3691
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1279  (months      )
   Biowin4 (Primary Survey Model) :   3.3513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3932
   Biowin6 (MITI Non-Linear Model):   0.1411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3990
 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):  0.000896 Pa (6.72E-006 mm Hg)
  Log Koa (Koawin est  ): 10.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00335 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.211 
       Octanol/air (Koa) model:  0.521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5450 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.99
      Log Koc:  1.431 

 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 = 1.040 (BCF = 10.97)
       log Kow used: 2.26 (expkow database)

 Volatilization from Water:
    Henry LC:  7.92E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.332E+008  hours   (5.548E+006 days)
    Half-Life from Model Lake : 1.453E+009  hours   (6.052E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       5.75e-005       2.63         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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