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Search term: MF = 'C_{22}H_{13}NO_{2}'
ChemSpider 2D Image | 6-Phenyl-6H-indeno[1,2-c]isoquinoline-5,11-dione | C22H13NO2

6-Phenyl-6H-indeno[1,2-c]isoquinoline-5,11-dione

  • Molecular FormulaC22H13NO2
  • Average mass323.344 Da
  • Monoisotopic mass323.094635 Da
  • ChemSpider ID296183

More details:

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

{6-Phenyl-6H-indeno[1,2-c]isoquinoline-5,11-dione}
5H-Indeno[1,2-c]isoquinoline-5,11(6H)-dione, 6-phenyl- [ACD/Index Name]
6-Phenyl-5H-indeno(1,2-c)isoquinoline-5,11(6H)-dione
6-Phenyl-5H-indeno[1,2-c]isochinolin-5,11(6H)-dion [German] [ACD/IUPAC Name]
6-Phényl-5H-indéno[1,2-c]isoquinoléine-5,11(6H)-dione [French] [ACD/IUPAC Name]
6-Phenyl-5H-indeno[1,2-c]isoquinoline-5,11(6H)-dione [ACD/IUPAC Name]
6-Phenyl-6H-indeno[1,2-c]isoquinoline-5,11-dione
6-PHENYL-5H,6H,11H-INDENO[1,2-C]ISOQUINOLINE-5,11-DIONE
6-PHENYLINDENO[1,2-C]ISOQUINOLINE-5,11-DIONE
81721-82-6 [RN]

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

AIDS129238 [DBID]
AIDS-129238 [DBID]
NCI60_002985 [DBID]
NSC 338643 [DBID]
NSC338643 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 555.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 265.7±22.5 °C
Index of Refraction: 1.754
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 810.00
ACD/KOC (pH 5.5): 4202.36
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 810.00
ACD/KOC (pH 7.4): 4202.36
Polar Surface Area: 37 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 230.2±5.0 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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  3.706
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16895 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -11.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9387
   Biowin2 (Non-Linear Model)     :   0.9209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1014
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1461
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 15.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8587 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.303 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6297
      Log Koc:  3.799 

 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 = 1.510 (BCF = 32.36)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.926E+009  hours   (2.886E+008 days)
    Half-Life from Model Lake : 7.556E+010  hours   (3.148E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.000121        0.937        1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.37            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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