ChemSpider 2D Image | 2-{2-[2-(10-Undecen-1-yloxy)ethoxy]ethoxy}ethanol | C17H34O4

2-{2-[2-(10-Undecen-1-yloxy)ethoxy]ethoxy}ethanol

  • Molecular FormulaC17H34O4
  • Average mass302.449 Da
  • Monoisotopic mass302.245697 Da
  • ChemSpider ID2855839

More details:

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

2-{2-[2-(10-Undecen-1-yloxy)ethoxy]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[2-(10-Undecen-1-yloxy)ethoxy]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[2-(10-Undécén-1-yloxy)éthoxy]éthoxy}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[2-(10-undecen-1-yloxy)ethoxy]ethoxy]- [ACD/Index Name]
130727-45-6 [RN]
2-(2-{2-[(Undec-10-en-1-yl)oxy]ethoxy}ethoxy)ethan-1-ol
2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethanol
2-{2-[2-(UNDEC-10-EN-1-YLOXY)ETHOXY]ETHOXY}ETHAN-1-OL
2-{2-[2-(UNDEC-10-EN-1-YLOXY)ETHOXY]ETHOXY}ETHANOL
3,6,9-Trioxaeicos-19-en-1-ol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 394.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.5±6.0 kJ/mol
Flash Point: 192.4±22.3 °C
Index of Refraction: 1.457
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.79
ACD/KOC (pH 5.5): 1425.07
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.79
ACD/KOC (pH 7.4): 1425.07
Polar Surface Area: 48 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 320.8±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-008  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  56.27
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  180.36 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-nonionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-010  atm-m3/mole
   Group Method:   3.38E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.316E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2798
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7377
   Biowin6 (MITI Non-Linear Model):   0.7320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3664
 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):  0.000106 Pa (7.93E-007 mm Hg)
  Log Koa (Koawin est  ): 11.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0284 
       Octanol/air (Koa) model:  0.0979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.506 
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1557 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.6 (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 = 1.856 (BCF = 71.73)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.013E+009  hours   (1.255E+008 days)
    Half-Life from Model Lake : 3.286E+010  hours   (1.369E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       5.42e-006       2.64         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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