ChemSpider 2D Image | C12E6 | C24H50O7

C12E6

  • Molecular FormulaC24H50O7
  • Average mass450.650 Da
  • Monoisotopic mass450.355652 Da
  • ChemSpider ID17269

More details:

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

221-282-3 [EINECS]
3,6,9,12,15,18-Hexaoxatriacontan-1-ol [ACD/Index Name] [ACD/IUPAC Name]
3,6,9,12,15,18-Hexaoxatriacontan-1-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
3,6,9,12,15,18-Hexaoxatriacontan-1-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
3055-96-7 [RN]
C12E6
Dodecylhexaglycol
Hexaethylene Glycol Monododecyl Ether
hexaethyleneglycol monododecyl ether
MFCD00042660
More...

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

1715367 [DBID]
15931_FLUKA [DBID]
52044_FLUKA [DBID]
BRN 1715367 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 521.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.4±6.0 kJ/mol
Flash Point: 268.9±28.7 °C
Index of Refraction: 1.456
Molar Refractivity: 125.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 794.85
ACD/KOC (pH 5.5): 4145.97
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 794.85
ACD/KOC (pH 7.4): 4145.97
Polar Surface Area: 76 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 460.4±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-012  (Modified Grain method)
    Subcooled liquid VP: 2.37E-010 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):  10.27
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  301.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-nonionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-016  atm-m3/mole
   Group Method:   1.47E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.096E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -13.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2840
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6784
   Biowin6 (MITI Non-Linear Model):   0.4439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3742
 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):  3.16E-008 Pa (2.37E-010 mm Hg)
  Log Koa (Koawin est  ): 16.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.9 
       Octanol/air (Koa) model:  9.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8959 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.705 (BCF = 50.7)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.455E+016  hours   (3.523E+015 days)
    Half-Life from Model Lake : 9.224E+017  hours   (3.843E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       5.47e-010       2.45         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement