ChemSpider 2D Image | 4-N-OCTYLPHENOL 3EO | C20H34O4

4-N-OCTYLPHENOL 3EO

  • Molecular FormulaC20H34O4
  • Average mass338.482 Da
  • Monoisotopic mass338.245697 Da
  • ChemSpider ID158865

More details:






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

2-{2-[2-(4-Octylphenoxy)ethoxy]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[2-(4-Octylphenoxy)ethoxy]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[2-(4-Octylphénoxy)éthoxy]éthoxy}éthanol [French] [ACD/IUPAC Name]
4-N-OCTYLPHENOL 3EO
51437-91-3 [RN]
Ethanol, 2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]- [ACD/Index Name]
2-{2-[2-(4-OCTYLPHENOXY)ETHOXY]ETHOXY}ETHAN-1-OL
4-N-OCTYLPHENOL3EO

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 460.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 232.2±25.9 °C
Index of Refraction: 1.494
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6032.34
ACD/KOC (pH 5.5): 17687.38
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6032.34
ACD/KOC (pH 7.4): 17687.38
Polar Surface Area: 48 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 338.1±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-008 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):  3.142
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-011  atm-m3/mole
   Group Method:   4.06E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -8.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3454
   Biowin2 (Non-Linear Model)     :   0.0537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7591  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6350
   Biowin6 (MITI Non-Linear Model):   0.5977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0434
 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):  3.55E-006 Pa (2.66E-008 mm Hg)
  Log Koa (Koawin est  ): 13.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  6.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9288 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174
      Log Koc:  2.241 

 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 = 1.143 (BCF = 13.9)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.653E+008  hours   (1.105E+007 days)
    Half-Life from Model Lake : 2.894E+009  hours   (1.206E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00258         3.42         1000       
   Water     14.7            360          1000       
   Soil      79.2            720          1000       
   Sediment  6.14            3.24e+003    0          
     Persistence Time: 825 hr




                    

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