ChemSpider 2D Image | 1,1-BIS(HEXYLOXY)ETHANE | C14H30O2

1,1-BIS(HEXYLOXY)ETHANE

  • Molecular FormulaC14H30O2
  • Average mass230.387 Da
  • Monoisotopic mass230.224579 Da
  • ChemSpider ID20210

More details:

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

1,1-BIS(HEXYLOXY)ETHANE
1-[1-(Hexyloxy)ethoxy]hexan [German] [ACD/IUPAC Name]
1-[1-(Hexyloxy)ethoxy]hexane [ACD/IUPAC Name]
1-[1-(Hexyloxy)éthoxy]hexane [French] [ACD/IUPAC Name]
1701640 [Beilstein]
226-458-3 [EINECS]
5405-58-3 [RN]
ACETALDEHYDE DI-N-HEXYL ACETAL
Acetaldehyde, dihexyl acetal
Acetaldehyde, dihexyl acetal (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 5187 [DBID]
NSC5187 [DBID]
ZINC01680757 [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: 257.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 67.4±18.0 °C
Index of Refraction: 1.429
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3590.77
ACD/KOC (pH 5.5): 12201.06
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3590.77
ACD/KOC (pH 7.4): 12201.06
Polar Surface Area: 18 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 272.7±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.017  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.25
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-003  atm-m3/mole
   Group Method:   1.58E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.123E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -1.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1600
   Biowin2 (Non-Linear Model)     :   0.0312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2694  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4744
   Biowin6 (MITI Non-Linear Model):   0.4784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4585
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.31 Pa (0.0173 mm Hg)
  Log Koa (Koawin est  ): 6.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-006 
       Octanol/air (Koa) model:  7.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-005 
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  5.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6094 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.4
      Log Koc:  2.247 

 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 = 2.253 (BCF = 179)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.328  hours
    Half-Life from Model Lake :      152.7  hours   (6.361 days)

 Removal In Wastewater Treatment:
    Total removal:              83.48  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    77.30  percent
    Total to Air:                5.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28            6.83         1000       
   Water     16.8            208          1000       
   Soil      66.2            416          1000       
   Sediment  15.7            1.87e+003    0          
     Persistence Time: 302 hr

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