ChemSpider 2D Image | 2,2'-Bi(1,4,7,10,13-pentaoxacyclopentadecane) | C20H38O10

2,2'-Bi(1,4,7,10,13-pentaoxacyclopentadecane)

  • Molecular FormulaC20H38O10
  • Average mass438.510 Da
  • Monoisotopic mass438.246490 Da
  • ChemSpider ID480670

More details:

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

2,2'-Bi(1,4,7,10,13-pentaoxacyclopentadecan) [German] [ACD/IUPAC Name]
2,2'-Bi(1,4,7,10,13-pentaoxacyclopentadecane) [ACD/IUPAC Name]
2,2'-Bi(1,4,7,10,13-pentaoxacyclopentadécane) [French] [ACD/IUPAC Name]
2,2'-Bi-1,4,7,10,13-pentaoxacyclopentadecane [ACD/Index Name]
(2S,2'S)-2,2'-Bis[1,4,7,10,13-pentaoxacyclopentadecane]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 582.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 232.9±28.6 °C
Index of Refraction: 1.424
Molar Refractivity: 106.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -0.59
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.55
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.55
Polar Surface Area: 92 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 416.3±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) =  -2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  4.12e+005
       log Kow used: -2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-021  atm-m3/mole
   Group Method:   1.54E-029  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.173E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.77  (KowWin est)
  Log Kaw used:  -18.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.9348
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1434  (months      )
   Biowin4 (Primary Survey Model) :   3.1177  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1978
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8178
 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):  6.08E-006 Pa (4.56E-008 mm Hg)
  Log Koa (Koawin est  ): 15.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9478 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (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 = 0.500 (BCF = 3.162)
       log Kow used: -2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-029 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.961E+025  hours   (3.317E+024 days)
    Half-Life from Model Lake : 8.685E+026  hours   (3.619E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.8e-021        1.59         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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