ChemSpider 2D Image | 3-[(2-Ethoxyphenyl)amino]-5-nitro-2H-indol-2-one | C16H13N3O4

3-[(2-Ethoxyphenyl)amino]-5-nitro-2H-indol-2-one

  • Molecular FormulaC16H13N3O4
  • Average mass311.292 Da
  • Monoisotopic mass311.090607 Da
  • ChemSpider ID3085034

More details:

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

2H-Indol-2-one, 3-[(2-ethoxyphenyl)amino]-5-nitro- [ACD/Index Name]
2H-indol-2-one, 3-[(2-ethoxyphenyl)imino]-1,3-dihydro-5-nitro-, (3E)-
3-[(2-Ethoxyphenyl)amino]-5-nitro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[(2-Ethoxyphenyl)amino]-5-nitro-2H-indol-2-one [ACD/IUPAC Name]
3-[(2-Éthoxyphényl)amino]-5-nitro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3E)-3-[(2-ethoxyphenyl)imino]-5-nitro-1,3-dihydro-2H-indol-2-one
(3E)-3-[(2-ETHOXYPHENYL)IMINO]-5-NITRO-1H-INDOL-2-ONE
3-(2-ethoxyanilino)-5-nitroindol-2-one
3-(2-Ethoxy-phenylimino)-5-nitro-1,3-dihydro-indol-2-one
3-[(2-ethoxyphenyl)azamethylene]-5-nitro-1H-benzo[d]azolin-2-one
More...

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

A1152/0053901 [DBID]
EU-0069739 [DBID]
ZINC04156186 [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: 423.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.1±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 82.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.01
ACD/KOC (pH 5.5): 307.71
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 21.01
ACD/KOC (pH 7.4): 307.71
Polar Surface Area: 97 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 222.3±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.87E-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):  7.264
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.541E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -10.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4975
   Biowin2 (Non-Linear Model)     :   0.2553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0752
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0804
 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):  1.18E-005 Pa (8.87E-008 mm Hg)
  Log Koa (Koawin est  ): 14.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  28.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3174 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.267 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.256000 E-17 cm3/molecule-sec
      Half-Life =     4.477 Days (at 7E11 mol/cm3)
      Half-Life =    107.437 Hrs
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.227E+004
      Log Koc:  4.348 

 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 = 1.799 (BCF = 62.97)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.711E+009  hours   (1.13E+008 days)
    Half-Life from Model Lake : 2.958E+010  hours   (1.232E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       4.13e-005       2.48         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

Click to predict properties on the Chemicalize site


Advertisement