Found 9 results

Search term: MF = 'C_{25}H_{14}N_{2}O_{4}'
ChemSpider 2D Image | (1-Cyano-2-indolizinyl)methyl 9,10-dioxo-9,10-dihydro-1-anthracenecarboxylate | C25H14N2O4

(1-Cyano-2-indolizinyl)methyl 9,10-dioxo-9,10-dihydro-1-anthracenecarboxylate

  • Molecular FormulaC25H14N2O4
  • Average mass406.390 Da
  • Monoisotopic mass406.095367 Da
  • ChemSpider ID11751639

More details:

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

(1-Cyan-2-indolizinyl)methyl-9,10-dioxo-9,10-dihydro-1-anthracencarboxylat [German] [ACD/IUPAC Name]
(1-Cyano-2-indolizinyl)methyl 9,10-dioxo-9,10-dihydro-1-anthracenecarboxylate [ACD/IUPAC Name]
1-Anthracenecarboxylic acid, 9,10-dihydro-9,10-dioxo-, (1-cyano-2-indolizinyl)methyl ester [ACD/Index Name]
9,10-Dioxo-9,10-dihydro-1-anthracènecarboxylate de (1-cyano-2-indolizinyl)méthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 114.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1075.61
ACD/KOC (pH 5.5): 5148.24
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1075.61
ACD/KOC (pH 7.4): 5148.24
Polar Surface Area: 89 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 298.1±7.0 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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-013  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.04098
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.725E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -18.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0484
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1939
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9283
 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):  2.61E-008 Pa (1.96E-010 mm Hg)
  Log Koa (Koawin est  ): 22.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  3.48E+009 
   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 =  42.9798 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.986 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    :  1.129E+004
      Log Koc:  4.053 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.573 (BCF = 37.41)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.253E+016  hours   (2.605E+015 days)
    Half-Life from Model Lake : 6.821E+017  hours   (2.842E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       1.05e-009       5.97         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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