ChemSpider 2D Image | 2-[2-(2-Pentoxyethoxy)ethoxy]ethanol | C11H24O4

2-[2-(2-Pentoxyethoxy)ethoxy]ethanol

  • Molecular FormulaC11H24O4
  • Average mass220.306 Da
  • Monoisotopic mass220.167465 Da
  • ChemSpider ID459287

More details:

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

2-[2-(2-Pentoxyethoxy)ethoxy]ethanol
2-{2-[2-(Pentyloxy)ethoxy]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[2-(Pentyloxy)ethoxy]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[2-(Pentyloxy)éthoxy]éthoxy}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[2-(pentyloxy)ethoxy]ethoxy]- [ACD/Index Name]
2-(2-(2-(PENTYLOXY)ETHOXY)ETHOXY)ETHANOL
2-{2-[2-(pentyloxy)ethoxy]ethoxy}ethan-1-ol
25961-91-5 [RN]
N-PENTYLTRIOXYETHYLENE

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

ZINC02555269 [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: 304.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±6.0 kJ/mol
    Flash Point: 138.1±22.3 °C
    Index of Refraction: 1.440
    Molar Refractivity: 59.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 0.61
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.55
    ACD/KOC (pH 5.5): 224.88
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.55
    ACD/KOC (pH 7.4): 224.88
    Polar Surface Area: 48 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 226.7±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-005  (Modified Grain method)
    Subcooled liquid VP: 9.56E-005 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):  4.079e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1175e+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 :   3.14E-011  atm-m3/mole
   Group Method:   1.34E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.786E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -8.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1323
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8992  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7168
   Biowin6 (MITI Non-Linear Model):   0.7618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0597
 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):  0.0127 Pa (9.56E-005 mm Hg)
  Log Koa (Koawin est  ): 9.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  0.000619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00843 
       Mackay model           :  0.0185 
       Octanol/air (Koa) model:  0.0472 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9577 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.485E+009  hours   (2.702E+008 days)
    Half-Life from Model Lake : 7.075E+010  hours   (2.948E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       3.13e-006       4.85         1000       
   Water     37.4            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr

    Click to predict properties on the Chemicalize site


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