ChemSpider 2D Image | 2-(2-Pentoxyethoxy)ethanol | C9H20O3

2-(2-Pentoxyethoxy)ethanol

  • Molecular FormulaC9H20O3
  • Average mass176.253 Da
  • Monoisotopic mass176.141251 Da
  • ChemSpider ID459304

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

2-(2-Pentoxyethoxy)ethanol
2-[2-(Pentyloxy)ethoxy]ethanol [ACD/IUPAC Name]
2-[2-(Pentyloxy)ethoxy]ethanol [German] [ACD/IUPAC Name]
2-[2-(Pentyloxy)éthoxy]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-(pentyloxy)ethoxy]- [ACD/Index Name]
18912-81-7 [RN]
2-(2-(Pentyloxy)ethoxy)ethanol
2-(2-Pentyloxyethoxy)ethanol
2-[2-(pentyloxy)ethoxy]ethan-1-ol
C5E2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

32285_FLUKA [DBID]
HSDB 90 [DBID]
ZINC02516271 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 255.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±6.0 kJ/mol
    Flash Point: 108.0±20.4 °C
    Index of Refraction: 1.434
    Molar Refractivity: 48.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.41
    ACD/KOC (pH 5.5): 198.83
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.41
    ACD/KOC (pH 7.4): 198.83
    Polar Surface Area: 39 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 32.2±3.0 dyne/cm
    Molar Volume: 187.3±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00178  (Modified Grain method)
    Subcooled liquid VP: 0.00198 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):  3.982e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0675e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-009  atm-m3/mole
   Group Method:   6.29E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -7.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2361
   Biowin2 (Non-Linear Model)     :   0.0326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2506  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9725  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7476
   Biowin6 (MITI Non-Linear Model):   0.8432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2650
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.264 Pa (0.00198 mm Hg)
  Log Koa (Koawin est  ): 7.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  1.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00041 
       Mackay model           :  0.000908 
       Octanol/air (Koa) model:  0.00143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9421 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000659 (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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.236E+007  hours   (5.149E+005 days)
    Half-Life from Model Lake : 1.348E+008  hours   (5.617E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00216         6.59         1000       
   Water     32.3            208          1000       
   Soil      67.7            416          1000       
   Sediment  0.0588          1.87e+003    0          
     Persistence Time: 396 hr

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