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Search term: FKZZUTUSBAOONH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1,1-DIISOPENTYLOXYHEXANE | C16H34O2

1,1-DIISOPENTYLOXYHEXANE

  • Molecular FormulaC16H34O2
  • Average mass258.440 Da
  • Monoisotopic mass258.255890 Da
  • ChemSpider ID180967

More details:

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

1,1-Bis(3-methylbutoxy)hexan [German] [ACD/IUPAC Name]
1,1-Bis(3-methylbutoxy)hexane [ACD/IUPAC Name]
1,1-Bis(3-méthylbutoxy)hexane [French] [ACD/IUPAC Name]
1,1-DIISOPENTYLOXYHEXANE
299-489-3 [EINECS]
93892-09-2 [RN]
Hexane, 1,1-bis(3-methylbutoxy)- [ACD/Index Name]
1,1-diisoamoxyhexane
EINECS 299-489-3
Hexanal hexyl isoamyl acetal
More...

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

75IW44827F [DBID]
UNII:75IW44827F [DBID]
UNII-75IW44827F [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 241.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 45.5±18.0 °C
Index of Refraction: 1.432
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12650.65
ACD/KOC (pH 5.5): 30052.52
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12650.65
ACD/KOC (pH 7.4): 30052.52
Polar Surface Area: 18 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 306.5±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00915  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1696
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-003  atm-m3/mole
   Group Method:   4.55E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -1.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0382
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9090  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1916
   Biowin6 (MITI Non-Linear Model):   0.1283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6836
 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):  1.22 Pa (0.00915 mm Hg)
  Log Koa (Koawin est  ): 7.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-006 
       Octanol/air (Koa) model:  2.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.88E-005 
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.000223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7876 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  441.7
      Log Koc:  2.645 

 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 = 2.896 (BCF = 787.1)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.00201 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.109  hours
    Half-Life from Model Lake :      157.8  hours   (6.575 days)

 Removal In Wastewater Treatment:
    Total removal:              92.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    89.97  percent
    Total to Air:                1.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.419           6.14         1000       
   Water     7.05            360          1000       
   Soil      43.4            720          1000       
   Sediment  49.2            3.24e+003    0          
     Persistence Time: 798 hr

Click to predict properties on the Chemicalize site


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