ChemSpider 2D Image | 4,10-Bis(4-nitrobenzyl)-1,7-dioxa-4,10-diazacyclododecane | C22H28N4O6

4,10-Bis(4-nitrobenzyl)-1,7-dioxa-4,10-diazacyclododecane

  • Molecular FormulaC22H28N4O6
  • Average mass444.481 Da
  • Monoisotopic mass444.200897 Da
  • ChemSpider ID2887714

More details:

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

1,7-Dioxa-4,10-diazacyclododecane, 4,10-bis[(4-nitrophenyl)methyl]- [ACD/Index Name]
4,10-Bis(4-nitrobenzyl)-1,7-dioxa-4,10-diazacyclododecan [German] [ACD/IUPAC Name]
4,10-Bis(4-nitrobenzyl)-1,7-dioxa-4,10-diazacyclododecane [ACD/IUPAC Name]
4,10-Bis(4-nitrobenzyl)-1,7-dioxa-4,10-diazacyclododécane [French] [ACD/IUPAC Name]
313505-84-9 [RN]
4,10-bis[(4-nitrophenyl)methyl]-1,7-dioxa-4,10-diazacyclododecane

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 602.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 318.1±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 118.7±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 6.14
    ACD/KOC (pH 5.5): 56.83
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 96.52
    ACD/KOC (pH 7.4): 893.48
    Polar Surface Area: 117 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 357.4±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  102.5
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2657.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -16.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1794
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3508  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3942  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0400
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9945
 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-008 Pa (4.56E-010 mm Hg)
  Log Koa (Koawin est  ): 19.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.3 
       Octanol/air (Koa) model:  3.11E+006 
   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 = 300.2215 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.651 Min
   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    :  2.148E+004
      Log Koc:  4.332 

 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 = 0.937 (BCF = 8.644)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.748E+015  hours   (1.978E+014 days)
    Half-Life from Model Lake : 5.179E+016  hours   (2.158E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       3.36e-009       0.855        1000       
   Water     19.9            4.32e+003    1000       
   Soil      80              8.64e+003    1000       
   Sediment  0.096           3.89e+004    0          
     Persistence Time: 3.39e+003 hr

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