ChemSpider 2D Image | 23-Methyl-3,6,9,12,15-pentaoxatetracosan-1-ol | C20H42O6

23-Methyl-3,6,9,12,15-pentaoxatetracosan-1-ol

  • Molecular FormulaC20H42O6
  • Average mass378.544 Da
  • Monoisotopic mass378.298126 Da
  • ChemSpider ID95002

More details:






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

23-Methyl-3,6,9,12,15-pentaoxatetracosan-1-ol [ACD/IUPAC Name]
23-Methyl-3,6,9,12,15-pentaoxatetracosan-1-ol [German] [ACD/IUPAC Name]
23-Méthyl-3,6,9,12,15-pentaoxatétracosan-1-ol [French] [ACD/IUPAC Name]
3,6,9,12,15-Pentaoxatetracosan-1-ol, 23-methyl- [ACD/Index Name]
306-771-2 [EINECS]
97404-08-5 [RN]
3,6,9,12-Tetraoxatetradecan-1-ol, 14-(isodecyloxy)-
66172-86-9 [RN]
Isodecyl alcohol tetra(oxyethylene) ethanol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 456.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±6.0 kJ/mol
Flash Point: 230.1±25.9 °C
Index of Refraction: 1.453
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.05
ACD/KOC (pH 5.5): 461.87
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.05
ACD/KOC (pH 7.4): 461.87
Polar Surface Area: 66 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 388.4±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-010  (Modified Grain method)
    Subcooled liquid VP: 2.22E-008 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):  134.3
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3170.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-014  atm-m3/mole
   Group Method:   4.15E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.549E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -11.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0107
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5447
   Biowin6 (MITI Non-Linear Model):   0.3332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2006
 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):  2.96E-006 Pa (2.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.0458 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (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 = 1.103 (BCF = 12.69)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.745E+014  hours   (1.144E+013 days)
    Half-Life from Model Lake : 2.994E+015  hours   (1.248E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.65e-009       2.92         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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