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ChemSpider 2D Image | 3-[(2-Methyl-5-nitrophenyl)amino]-2H-indol-2-one | C15H11N3O3

3-[(2-Methyl-5-nitrophenyl)amino]-2H-indol-2-one

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID654705

More details:






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

2H-indol-2-one, 1,3-dihydro-3-[(2-methyl-5-nitrophenyl)imino]-, (3E)-
2H-Indol-2-one, 3-[(2-methyl-5-nitrophenyl)amino]- [ACD/Index Name]
3-[(2-Methyl-5-nitrophenyl)amino]-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[(2-Methyl-5-nitrophenyl)amino]-2H-indol-2-one [ACD/IUPAC Name]
3-[(2-Méthyl-5-nitrophényl)amino]-2H-indol-2-one [French] [ACD/IUPAC Name]
(3E)-3-[(2-methyl-5-nitrophenyl)imino]-1,3-dihydro-2H-indol-2-one
3-({5-nitro-2-methylphenyl}imino)-1,3-dihydro-2H-indol-2-one
3-[(2-methyl-5-nitrophenyl)azamethylene]-1H-benzo[d]azolin-2-one
MFCD00812663

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

AN-329/10739018 [DBID]
ZINC00195484 [DBID]
ZINC00195485 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 500.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.3±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 76.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.82
ACD/KOC (pH 5.5): 537.76
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.82
ACD/KOC (pH 7.4): 537.76
Polar Surface Area: 87 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 199.8±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-009  (Modified Grain method)
    Subcooled liquid VP: 3.27E-007 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):  2.598
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.120E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1295
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1982  (months      )
   Biowin4 (Primary Survey Model) :   3.1566  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3791
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6080
 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):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  9.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.0552 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.747E+004
      Log Koc:  4.439 

 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 = 2.711 (BCF = 513.7)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.845E+007  hours   (2.435E+006 days)
    Half-Life from Model Lake : 6.376E+008  hours   (2.657E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.000333        2.37         1000       
   Water     7.85            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.58            1.3e+004     0          
     Persistence Time: 3.05e+003 hr




                    

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