ChemSpider 2D Image | 10-(4-Methoxybenzyl)-1,4,7-trioxa-10-azacyclododecane | C16H25NO4

10-(4-Methoxybenzyl)-1,4,7-trioxa-10-azacyclododecane

  • Molecular FormulaC16H25NO4
  • Average mass295.374 Da
  • Monoisotopic mass295.178345 Da
  • ChemSpider ID1501789

More details:

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

1,4,7-Trioxa-10-azacyclododecane, 10-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
10-(4-Methoxybenzyl)-1,4,7-trioxa-10-azacyclododecan [German] [ACD/IUPAC Name]
10-(4-Methoxybenzyl)-1,4,7-trioxa-10-azacyclododecane [ACD/IUPAC Name]
10-(4-Méthoxybenzyl)-1,4,7-trioxa-10-azacyclododécane [French] [ACD/IUPAC Name]
10-[(4-methoxyphenyl)methyl]-1,4,7-trioxa-10-azacyclododecane
312942-96-4 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 416.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 121.2±24.5 °C
    Index of Refraction: 1.492
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): -0.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.79
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.41
    ACD/KOC (pH 7.4): 40.47
    Polar Surface Area: 40 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 279.4±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  2.304e+004
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9889e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.260E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -10.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5085
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.1815  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0836
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2612
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 11.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5647 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.62
      Log Koc:  1.335 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.482E+009  hours   (1.451E+008 days)
    Half-Life from Model Lake : 3.798E+010  hours   (1.583E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.3e-006        1.25         1000       
   Water     44.5            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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