ChemSpider 2D Image | 10-Ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecan-6-ol | C17H28O6

10-Ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-ol

  • Molecular FormulaC17H28O6
  • Average mass328.401 Da
  • Monoisotopic mass328.188599 Da
  • ChemSpider ID77777

More details:

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

10-Ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-ol [ACD/IUPAC Name]
10-Ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-ol [German] [ACD/IUPAC Name]
10-Éthoxy-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadécan-6-ol [French] [ACD/IUPAC Name]
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-7-ol, 10-ethoxydecahydro-3,6,9-trimethyl- [ACD/Index Name]
130855-38-8 [RN]
7-α-Hydroxyarteether
7-β-Hydroxyarteether
9-α-Hydroxyarteether
9-β-Hydroxyarteether

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

Density: 1.2±0.1 g/cm3
Boiling Point: 413.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±6.0 kJ/mol
Flash Point: 203.6±28.7 °C
Index of Refraction: 1.532
Molar Refractivity: 82.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.81
ACD/KOC (pH 5.5): 494.96
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.81
ACD/KOC (pH 7.4): 494.96
Polar Surface Area: 66 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 266.7±5.0 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) =  2.01
    Log Kow (Exper. database match) =  2.14
       Exper. Ref:  Ramu,K & Baker,JK (1995)
    Log Kow (Exper. database match) =  1.93
       Exper. Ref:  Ramu,K & Baker,JK (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 2.89E-007 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):  607.3
       log Kow used: 1.93 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.997 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (exp database)
  Log Kaw used:  -11.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6600
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1831  (months      )
   Biowin4 (Primary Survey Model) :   3.1673  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2333
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8476
 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):  3.85E-005 Pa (2.89E-007 mm Hg)
  Log Koa (Koawin est  ): 13.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  5.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8007 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.96
      Log Koc:  1.112 

 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 = 0.786 (BCF = 6.111)
       log Kow used: 1.93 (expkow database)

 Volatilization from Water:
    Henry LC:  9.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+010  hours   (4.832E+008 days)
    Half-Life from Model Lake : 1.265E+011  hours   (5.271E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       2.98e-006       4.68         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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