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Search term: MF = 'C_{26}H_{24}N_{2}O_{6}'
ChemSpider 2D Image | N,N'-1,6-Hexanediylbis(2-oxo-2H-chromene-3-carboxamide) | C26H24N2O6

N,N'-1,6-Hexanediylbis(2-oxo-2H-chromene-3-carboxamide)

  • Molecular FormulaC26H24N2O6
  • Average mass460.479 Da
  • Monoisotopic mass460.163422 Da
  • ChemSpider ID1548651

More details:

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

2H-1-Benzopyran-3-carboxamide, N,N'-1,6-hexanediylbis[2-oxo- [ACD/Index Name]
2-OXO-N-{6-[(2-OXO-2H-CHROMEN-3-YL)FORMAMIDO]HEXYL}-2H-CHROMENE-3-CARBOXAMIDE
2-OXO-N-{6-[(2-OXOCHROMEN-3-YL)FORMAMIDO]HEXYL}CHROMENE-3-CARBOXAMIDE
N,N'-1,6-Hexandiylbis(2-oxo-2H-chromen-3-carboxamid) [German] [ACD/IUPAC Name]
N,N'-1,6-Hexanediylbis(2-oxo-2H-chromene-3-carboxamide) [ACD/IUPAC Name]
N,N'-1,6-Hexanediylbis(2-oxo-2H-chromène-3-carboxamide) [French] [ACD/IUPAC Name]
2-oxo-N-(6-(2-oxo-2H-chromene-3-carboxamido)hexyl)-2H-chromene-3-carboxamide
N,N'-hexane-1,6-diylbis(2-oxo-2H-chromene-3-carboxamide)

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

CBDivE_006038 [DBID]
ZINC02472063 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 828.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.4±3.0 kJ/mol
Flash Point: 455.1±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.40
ACD/KOC (pH 5.5): 738.76
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.40
ACD/KOC (pH 7.4): 738.76
Polar Surface Area: 111 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 347.8±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  777.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-019  (Modified Grain method)
    Subcooled liquid VP: 1.37E-015 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):  44.87
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.031 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.537E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -17.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2970
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3535  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0521  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6575
   Biowin6 (MITI Non-Linear Model):   0.3754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7105
 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):  1.83E-013 Pa (1.37E-015 mm Hg)
  Log Koa (Koawin est  ): 18.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+007 
       Octanol/air (Koa) model:  1.59E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1442 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.510 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   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    :  8.342E+004
      Log Koc:  4.921 

 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 = 0.612 (BCF = 4.09)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.648E+015  hours   (2.77E+014 days)
    Half-Life from Model Lake : 7.252E+016  hours   (3.022E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00386         2.84         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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