ChemSpider 2D Image | 1-{[2-(Hexyloxy)-2-propanyl]oxy}hexane | C15H32O2

1-{[2-(Hexyloxy)-2-propanyl]oxy}hexane

  • Molecular FormulaC15H32O2
  • Average mass244.413 Da
  • Monoisotopic mass244.240234 Da
  • ChemSpider ID215073

More details:

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

1-{[2-(Hexyloxy)-2-propanyl]oxy}hexan [German] [ACD/IUPAC Name]
1-{[2-(Hexyloxy)-2-propanyl]oxy}hexane [ACD/IUPAC Name]
1-{[2-(Hexyloxy)-2-propanyl]oxy}hexane [French] [ACD/IUPAC Name]
Hexane, 1,1'-[(1-methylethylidene)bis(oxy)]bis- [ACD/Index Name]
1-(2-hexoxypropan-2-yloxy)hexane
92867-44-2 [RN]

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

NSC58116 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 255.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 60.2±18.0 °C
Index of Refraction: 1.432
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7646.54
ACD/KOC (pH 5.5): 20959.21
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7646.54
ACD/KOC (pH 7.4): 20959.21
Polar Surface Area: 18 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 288.9±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00767  (Modified Grain method)
    Subcooled liquid VP: 0.0106 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):  0.1075
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.295E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -1.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0306
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5513
   Biowin6 (MITI Non-Linear Model):   0.5067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7065
 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):  1.41 Pa (0.0106 mm Hg)
  Log Koa (Koawin est  ): 7.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-006 
       Octanol/air (Koa) model:  7.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-005 
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.000616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2937 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.9
      Log Koc:  2.413 

 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 = 2.645 (BCF = 441.3)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00152 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.198  hours
    Half-Life from Model Lake :      155.1  hours   (6.461 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.79  percent
    Total to Air:                0.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.426           8.2          1000       
   Water     5.6             360          1000       
   Soil      36.4            720          1000       
   Sediment  57.6            3.24e+003    0          
     Persistence Time: 951 hr

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