ChemSpider 2D Image | (7S,9R,13S,15S)-7,9,11,13,15-Pentamethyl-2,4,18,20-tetraoxahenicosane | C22H46O4

(7S,9R,13S,15S)-7,9,11,13,15-Pentamethyl-2,4,18,20-tetraoxahenicosane

  • Molecular FormulaC22H46O4
  • Average mass374.598 Da
  • Monoisotopic mass374.339600 Da
  • ChemSpider ID17246442

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(7S,9R,13S,15S)-7,9,11,13,15-Pentamethyl-2,4,18,20-tetraoxahenicosan [German] [ACD/IUPAC Name]
(7S,9R,13S,15S)-7,9,11,13,15-Pentamethyl-2,4,18,20-tetraoxahenicosane [ACD/IUPAC Name]
(7S,9R,13S,15S)-7,9,11,13,15-Pentaméthyl-2,4,18,20-tétraoxahénicosane [French] [ACD/IUPAC Name]
2,4,18,20-Tetraoxaheneicosane, 7,9,11,13,15-pentamethyl-, (7S,9R,13S,15S)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 406.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: -64.6±36.7 °C
Index of Refraction: 1.441
Molar Refractivity: 110.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21883.70
ACD/KOC (pH 5.5): 44488.15
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21883.70
ACD/KOC (pH 7.4): 44488.15
Polar Surface Area: 37 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 419.0±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-005  (Modified Grain method)
    Subcooled liquid VP: 9.23E-005 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):  0.007419
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-007  atm-m3/mole
   Group Method:   1.12E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -4.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8202
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1528
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3193
 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):  0.0123 Pa (9.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000244 
       Octanol/air (Koa) model:  0.0404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00873 
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.764 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7172 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.5
      Log Koc:  2.151 

 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 = 3.004 (BCF = 1010)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1326  hours   (55.24 days)
    Half-Life from Model Lake : 1.463E+004  hours   (609.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.0731          4.96         1000       
   Water     2.32            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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