ChemSpider 2D Image | 1-Ethyl-3-nitro-4-phenethylamino-1H-quinolin-2-one | C19H19N3O3

1-Ethyl-3-nitro-4-phenethylamino-1H-quinolin-2-one

  • Molecular FormulaC19H19N3O3
  • Average mass337.372 Da
  • Monoisotopic mass337.142639 Da
  • ChemSpider ID2192691

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

1-Ethyl-3-nitro-4-[(2-phenylethyl)amino]-2(1H)-chinolinon [German] [ACD/IUPAC Name]
1-Éthyl-3-nitro-4-[(2-phényléthyl)amino]-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-Ethyl-3-nitro-4-[(2-phenylethyl)amino]-2(1H)-quinolinone [ACD/IUPAC Name]
1-Ethyl-3-nitro-4-phenethylamino-1H-quinolin-2-one
2(1H)-Quinolinone, 1-ethyl-3-nitro-4-[(2-phenylethyl)amino]- [ACD/Index Name]
1-ethyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one
1-ethyl-3-nitro-4-(phenethylamino)quinolin-2(1H)-one
1-ethyl-3-nitro-4-[(2-phenylethyl)amino]-1,2-dihydroquinolin-2-one
1-ethyl-3-nitro-4-[(2-phenylethyl)amino]hydroquinolin-2-one
1-ethyl-3-nitro-4-[(2-phenylethyl)amino]quinolin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09896386 [DBID]
MLS000575657 [DBID]
SMR000196691 [DBID]
ZINC04264102 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 468.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.1±28.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 95.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.49
    ACD/KOC (pH 5.5): 929.98
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.49
    ACD/KOC (pH 7.4): 929.98
    Polar Surface Area: 78 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 59.3±5.0 dyne/cm
    Molar Volume: 261.4±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  11.03
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  467.87 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.922E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -13.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1337
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0141
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3446
 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):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 16.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  3.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.0981 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec
      Half-Life =     5.457 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.025E+004
      Log Koc:  4.481 

 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 = 1.496 (BCF = 31.33)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.351E+011  hours   (3.896E+010 days)
    Half-Life from Model Lake :  1.02E+013  hours   (4.251E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       6.18e-007       2.52         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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