ChemSpider 2D Image | 6,6,13-Tribenzyl-1,4,8,11-tetraoxacyclotetradecane | C31H38O4

6,6,13-Tribenzyl-1,4,8,11-tetraoxacyclotetradecane

  • Molecular FormulaC31H38O4
  • Average mass474.631 Da
  • Monoisotopic mass474.277008 Da
  • ChemSpider ID8157942

More details:






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

1,4,8,11-Tetraoxacyclotetradecane, 6,6,13-tris(phenylmethyl)- [ACD/Index Name]
6,6,13-Tribenzyl-1,4,8,11-tetraoxacyclotetradecan [German] [ACD/IUPAC Name]
6,6,13-Tribenzyl-1,4,8,11-tetraoxacyclotetradecane [ACD/IUPAC Name]
6,6,13-Tribenzyl-1,4,8,11-tétraoxacyclotétradécane [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 610.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 118.3±34.2 °C
Index of Refraction: 1.540
Molar Refractivity: 139.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 6.60
ACD/BCF (pH 5.5): 60739.62
ACD/KOC (pH 5.5): 92382.66
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 60739.62
ACD/KOC (pH 7.4): 92382.66
Polar Surface Area: 37 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 445.9±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-012  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  0.00278
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-012  atm-m3/mole
   Group Method:   3.79E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.448E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -9.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5035
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7449  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7796  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5000
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5901
 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):  6.36E-008 Pa (4.77E-010 mm Hg)
  Log Koa (Koawin est  ): 16.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.2 
       Octanol/air (Koa) model:  6.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.0551 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.624 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    :  5.913E+004
      Log Koc:  4.772 

 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 = 4.325 (BCF = 2.112e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.366E+013  hours   (1.402E+012 days)
    Half-Life from Model Lake : 3.672E+014  hours   (1.53E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       1.11e-007       3.25         1000       
   Water     0.793           4.32e+003    1000       
   Soil      55.3            8.64e+003    1000       
   Sediment  43.9            3.89e+004    0          
     Persistence Time: 1.42e+004 hr




                    

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