Found 37 results

Search term: MF = 'C_{21}H_{12}N_{2}O_{5}'
ChemSpider 2D Image | 2-(3-Benzoylphenyl)-5-nitro-1H-isoindole-1,3(2H)-dione | C21H12N2O5

2-(3-Benzoylphenyl)-5-nitro-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC21H12N2O5
  • Average mass372.330 Da
  • Monoisotopic mass372.074615 Da
  • ChemSpider ID3547107

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(3-benzoylphenyl)-5-nitro- [ACD/Index Name]
2-(3-Benzoylphenyl)-5-nitro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Benzoylphenyl)-5-nitro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Benzoylphényl)-5-nitro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-Benzoyl-phenyl)-5-nitro-isoindole-1,3-dione
5-nitro-2-[3-(phenylcarbonyl)phenyl]-1H-isoindole-1,3(2H)-dione

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

EU-0005798 [DBID]
ZINC02474893 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 616.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.4±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 98.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.52
ACD/KOC (pH 5.5): 1187.17
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.52
ACD/KOC (pH 7.4): 1187.17
Polar Surface Area: 100 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 256.7±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-014  (Modified Grain method)
    Subcooled liquid VP: 2.42E-011 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):  5.275
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.830E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -11.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4002
   Biowin2 (Non-Linear Model)     :   0.0310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2063  (months      )
   Biowin4 (Primary Survey Model) :   3.1848  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3668
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6969
 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):  3.23E-009 Pa (2.42E-011 mm Hg)
  Log Koa (Koawin est  ): 14.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  930 
       Octanol/air (Koa) model:  76.6 
   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 =   7.1047 E-12 cm3/molecule-sec
      Half-Life =     1.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.066 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    :  535.5
      Log Koc:  2.729 

 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 = 0.754 (BCF = 5.673)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+010  hours   (6.285E+008 days)
    Half-Life from Model Lake : 1.645E+011  hours   (6.856E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0239          36.1         1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.262           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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