ChemSpider 2D Image | MFCD00010831 | C26H38N2O4

MFCD00010831

  • Molecular FormulaC26H38N2O4
  • Average mass442.591 Da
  • Monoisotopic mass442.283173 Da
  • ChemSpider ID2556760

More details:

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

1,10-Dibenzyl-1,10-diaza-18-crown-6
1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane, 7,16-bis(phenylmethyl)- [ACD/Index Name]
69703-25-9 [RN]
7,16-Dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan [German] [ACD/IUPAC Name]
7,16-Dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane [ACD/IUPAC Name]
7,16-Dibenzyl-1,4,10,13-tétraoxa-7,16-diazacyclooctadécane [French] [ACD/IUPAC Name]
Mercury ionophore I
MFCD00010831
N,N'-DIBENZYL-1,4,10,13-TETRAOXA-7,16-DIAZACYCLOOCTADECANE
N,N'-Dibenzyl-4,13-diaza-18-crown-6
More...

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

1044804 [DBID]
294721_ALDRICH [DBID]
39075_FLUKA [DBID]
AF-399/32021020 [DBID]
CBDivE_001504 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 561.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 148.6±25.9 °C
Index of Refraction: 1.515
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 4.41
ACD/KOC (pH 7.4): 42.17
Polar Surface Area: 43 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 422.2±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-011  (Modified Grain method)
    Subcooled liquid VP: 2.56E-009 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):  371.5
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.752e+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 :   4.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.414E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -15.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0069
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7208  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6040  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5609
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3154
 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):  3.41E-007 Pa (2.56E-009 mm Hg)
  Log Koa (Koawin est  ): 17.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79 
       Octanol/air (Koa) model:  1.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.7318 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.870 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1882
      Log Koc:  3.275 

 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 = 0.795 (BCF = 6.236)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.056E+014  hours   (1.274E+013 days)
    Half-Life from Model Lake : 3.334E+015  hours   (1.389E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       1.02e-008       0.762        1000       
   Water     25              4.32e+003    1000       
   Soil      74.9            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.85e+003 hr

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