ChemSpider 2D Image | 2-[(5-Butyl-5-nonanyl)oxy]ethanol | C15H32O2

2-[(5-Butyl-5-nonanyl)oxy]ethanol

  • Molecular FormulaC15H32O2
  • Average mass244.413 Da
  • Monoisotopic mass244.240234 Da
  • ChemSpider ID37557

More details:

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

2-[(1,1-DIBUTYLPENTYL)OXY] ETHANOL
2-[(5-Butyl-5-nonanyl)oxy]ethanol [ACD/IUPAC Name]
2-[(5-Butyl-5-nonanyl)oxy]ethanol [German] [ACD/IUPAC Name]
2-[(5-Butyl-5-nonanyl)oxy]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[(1,1-dibutylpentyl)oxy]- [ACD/Index Name]
2-(5-butylnonan-5-yloxy)ethanol
54661-98-2 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 254.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.1±6.0 kJ/mol
Flash Point: 69.7±7.7 °C
Index of Refraction: 1.447
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3195.05
ACD/KOC (pH 5.5): 11222.76
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3195.05
ACD/KOC (pH 7.4): 11222.76
Polar Surface Area: 29 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 280.1±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  5.638
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-006  atm-m3/mole
   Group Method:   4.99E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.613E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -4.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5839
   Biowin2 (Non-Linear Model)     :   0.7377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4932  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2686  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7600
   Biowin6 (MITI Non-Linear Model):   0.8247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5286
 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):  0.00556 Pa (4.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00054 
       Octanol/air (Koa) model:  0.000365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0191 
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  0.0284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4187 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167
      Log Koc:  2.223 

 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 = 2.054 (BCF = 113.3)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1836  hours   (76.5 days)
    Half-Life from Model Lake : 2.016E+004  hours   (840 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1               8.17         1000       
   Water     22.5            208          1000       
   Soil      64.1            416          1000       
   Sediment  12.4            1.87e+003    0          
     Persistence Time: 329 hr

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