ChemSpider 2D Image | 1-(8-methyl-2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanol | C17H27NO5

1-(8-methyl-2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanol

  • Molecular FormulaC17H27NO5
  • Average mass325.400 Da
  • Monoisotopic mass325.188934 Da
  • ChemSpider ID566515

More details:

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

1-(11-Methyl-6,7,10,11,12,13,15,16-octahydro-9H-5,8,14,17-tetraoxa-11-aza-benzocyclopentadecen-2-yl)-ethanol
1-(7-Methyl-2,3,6,7,8,9,11,12-octahydro-5H-1,4,10,13,7-benzotetraoxazacyclopentadecin-15-yl)ethanol [ACD/IUPAC Name]
1-(7-Methyl-2,3,6,7,8,9,11,12-octahydro-5H-1,4,10,13,7-benzotetraoxazacyclopentadecin-15-yl)ethanol [German] [ACD/IUPAC Name]
1-(7-Méthyl-2,3,6,7,8,9,11,12-octahydro-5H-1,4,10,13,7-benzotétraoxazacyclopentadécin-15-yl)éthanol [French] [ACD/IUPAC Name]
1-(8-methyl-2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanol
5H-1,4,10,13,7-Benzotetraoxaazacyclopentadecine-15-methanol, 2,3,6,7,8,9,11,12-octahydro-α,7-dimethyl- [ACD/Index Name]
1-(7-methyl-3,5,6,7,8,9,11,12-octahydro-2H-1,4,10,13,7-benzotetraoxazacyclopentadecin-15-yl)ethan-1-ol
315194-90-2 [RN]

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

BAS 00918709 [DBID]
MLS000029452 [DBID]
SMR000009711 [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: 466.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 235.9±28.7 °C
    Index of Refraction: 1.489
    Molar Refractivity: 87.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.25
    ACD/LogD (pH 5.5): -1.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.96
    Polar Surface Area: 60 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 302.2±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-008 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):  2.277e+004
       log Kow used: 0.69 (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:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -14.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1152
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3873
   Biowin6 (MITI Non-Linear Model):   0.1520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6369
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 15.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.3429 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.492E+013  hours   (6.216E+011 days)
    Half-Life from Model Lake : 1.627E+014  hours   (6.781E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.97e-008       1.16         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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