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Search term: MF = 'C_{24}H_{26}N_{2}O_{7}'
ChemSpider 2D Image | 2-(3-Nitrophenyl)-2-oxoethyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)cyclohexanecarboxylate | C24H26N2O7

2-(3-Nitrophenyl)-2-oxoethyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)cyclohexanecarboxylate

  • Molecular FormulaC24H26N2O7
  • Average mass454.472 Da
  • Monoisotopic mass454.174011 Da
  • ChemSpider ID2707097

More details:

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

2-(3-Nitrophenyl)-2-oxoethyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)cyclohexanecarboxylate [ACD/IUPAC Name]
2-(3-Nitrophenyl)-2-oxoethyl-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)cyclohexancarboxylat [German] [ACD/IUPAC Name]
4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]déc-4-yl)cyclohexanecarboxylate de 2-(3-nitrophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-(octahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)-, 2-(3-nitrophenyl)-2-oxoethyl ester [ACD/Index Name]
2-(3-nitrophenyl)-2-oxoethyl 4-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)cyclohexanecarboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 622.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.1±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.53
ACD/KOC (pH 5.5): 1777.86
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 243.53
ACD/KOC (pH 7.4): 1777.86
Polar Surface Area: 127 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 329.0±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-015  (Modified Grain method)
    Subcooled liquid VP: 3.47E-012 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):  1.534
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1041 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -13.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4071
   Biowin2 (Non-Linear Model)     :   0.0889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1430  (months      )
   Biowin4 (Primary Survey Model) :   3.2904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0710
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5571
 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):  4.63E-010 Pa (3.47E-012 mm Hg)
  Log Koa (Koawin est  ): 16.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E+003 
       Octanol/air (Koa) model:  8.55E+003 
   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 =  52.4209 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.448 Hrs
   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    :  2608
      Log Koc:  3.416 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.892E-001  L/mol-sec
  Kb Half-Life at pH 8:      42.402  days   
  Kb Half-Life at pH 7:       1.161  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.776 (BCF = 5.975)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.738E+012  hours   (7.243E+010 days)
    Half-Life from Model Lake : 1.896E+013  hours   (7.902E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.00187         4.9          1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.275           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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