ChemSpider 2D Image | MFCD00026650 | C32H66O

MFCD00026650

  • Molecular FormulaC32H66O
  • Average mass466.866 Da
  • Monoisotopic mass466.511353 Da
  • ChemSpider ID70156

More details:

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

1-(Hexadecyloxy)hexadecan [German] [ACD/IUPAC Name]
1-(Hexadecyloxy)hexadecane [ACD/IUPAC Name]
1-(Hexadécyloxy)hexadécane [French] [ACD/IUPAC Name]
223-900-7 [EINECS]
4113-12-6 [RN]
dicetyl ether
Dihexadecyl ether
Hexadecane, 1,1'-oxybis- [ACD/Index Name]
Hexadecyl Ether
MFCD00026650
More...

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

BZ3TC4IWYY [DBID]
06.12.4113 [DBID]
AIDS017572 [DBID]
AIDS-017572 [DBID]
NSC77143 [DBID]
UNII:BZ3TC4IWYY [DBID]
UNII-BZ3TC4IWYY [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: 503.8±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 214.1±9.9 °C
Index of Refraction: 1.452
Molar Refractivity: 152.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 1
ACD/LogP: 15.86
ACD/LogD (pH 5.5): 15.07
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 15.07
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 9 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 563.1±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) =  14.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-008  (Modified Grain method)
    MP  (exp database):  55 deg C
    Subcooled liquid VP: 1.88E-007 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):  2.674e-010
       log Kow used: 14.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6688e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E+000  atm-m3/mole
   Group Method:   1.44E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.281E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.80  (KowWin est)
  Log Kaw used:  2.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3948
   Biowin2 (Non-Linear Model)     :   0.0335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7554  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8079
   Biowin6 (MITI Non-Linear Model):   0.8657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5639
 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):  2.51E-005 Pa (1.88E-007 mm Hg)
  Log Koa (Koawin est  ): 12.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.812 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6027 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.221E+008
      Log Koc:  8.087 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 14.80 (estimated)

 Volatilization from Water:
    Henry LC:  14.4 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.205  hours
    Half-Life from Model Lake :      205.2  hours   (8.551 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.153           4.38         1000       
   Water     3.72            360          1000       
   Soil      28.5            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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