ChemSpider 2D Image | 4,10-Dibenzyl-1,7-dioxa-4,10-diazacyclododecane | C22H30N2O2

4,10-Dibenzyl-1,7-dioxa-4,10-diazacyclododecane

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID856389

More details:

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

1,7-Dioxa-4,10-diazacyclododecane, 4,10-bis(phenylmethyl)- [ACD/Index Name]
4,10-Dibenzyl-1,7-dioxa-4,10-diazacyclododecan [German] [ACD/IUPAC Name]
4,10-Dibenzyl-1,7-dioxa-4,10-diazacyclododecane [ACD/IUPAC Name]
4,10-Dibenzyl-1,7-dioxa-4,10-diaza-cyclododecane
4,10-Dibenzyl-1,7-dioxa-4,10-diazacyclododécane [French] [ACD/IUPAC Name]
139495-32-2 [RN]
AC1LKBW5
AC1Q28Z0
AGN-PC-0JZ0OU
MolPort-001-836-894
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-962/32160051 [DBID]
BAS 00104354 [DBID]
ChemDiv3_000064 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 470.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 129.8±24.5 °C
    Index of Refraction: 1.545
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.75
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 54.10
    ACD/KOC (pH 7.4): 514.09
    Polar Surface Area: 25 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 333.7±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-009  (Modified Grain method)
    Subcooled liquid VP: 3.07E-007 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):  442.8
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.068E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -12.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2703
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9329  (months      )
   Biowin4 (Primary Survey Model) :   2.7506  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3806
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3208
 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):  4.09E-005 Pa (3.07E-007 mm Hg)
  Log Koa (Koawin est  ): 14.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0733 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.854 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.7006 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.947 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.615E+004
      Log Koc:  4.208 

 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 = 1.217 (BCF = 16.5)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.601E+010  hours   (2.75E+009 days)
    Half-Life from Model Lake : 7.201E+011  hours   (3E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       4.42e-007       0.832        1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

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