ChemSpider 2D Image | 2-(nonylphenoxy)ethanol | C17H28O2


  • Molecular FormulaC17H28O2
  • Average mass264.403 Da
  • Monoisotopic mass264.208923 Da
  • ChemSpider ID149575

More details:

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

2-(2-Nonylphenoxy)ethanol [ACD/IUPAC Name]
2-(2-Nonylphenoxy)ethanol [German] [ACD/IUPAC Name]
2-(2-Nonylphénoxy)éthanol [French] [ACD/IUPAC Name]
248-762-5 [EINECS]
27986-36-3 [RN]
Ethanol, 2-(2-nonylphenoxy)- [ACD/Index Name]
51938-25-1 [RN]
9016-45-9 [RN]
93-32-3 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 376.5±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 149.6±15.2 °C
    Index of Refraction: 1.500
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 5.87
    ACD/BCF (pH 5.5): 17151.04
    ACD/KOC (pH 5.5): 37367.34
    ACD/LogD (pH 7.4): 5.87
    ACD/BCF (pH 7.4): 17151.04
    ACD/KOC (pH 7.4): 37367.34
    Polar Surface Area: 29 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 275.8±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) =  5.58
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  369.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  116.18  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
        Subcooled liquid VP: 1.42E-006 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):  1.1
           log Kow used: 5.58 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.54604 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.65E-007  atm-m3/mole
       Group Method:   1.25E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  5.630E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.58  (KowWin est)
      Log Kaw used:  -5.171  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.751
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0754
       Biowin2 (Non-Linear Model)     :   0.9936
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9402  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8734  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7042
       Biowin6 (MITI Non-Linear Model):   0.8115
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4800
     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):  0.000189 Pa (1.42E-006 mm Hg)
      Log Koa (Koawin est  ): 10.751
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0158 
           Octanol/air (Koa) model:  0.0138 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.364 
           Mackay model           :  0.559 
           Octanol/air (Koa) model:  0.525 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  48.3106 E-12 cm3/molecule-sec
          Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.657 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2811
          Log Koc:  3.449 
     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 = 1.944 (BCF = 87.85)
           log Kow used: 5.58 (estimated)
     Volatilization from Water:
        Henry LC:  1.25E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      763.3  hours   (31.8 days)
        Half-Life from Model Lake :       8463  hours   (352.6 days)
     Removal In Wastewater Treatment:
        Total removal:              89.21  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    88.45  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       0.275           5.31         1000       
       Water     11.2            360          1000       
       Soil      47.2            720          1000       
       Sediment  41.3            3.24e+003    0          
         Persistence Time: 790 hr

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