ChemSpider 2D Image | MFCD01613414 | C19H17N3O3

MFCD01613414

  • Molecular FormulaC19H17N3O3
  • Average mass335.357 Da
  • Monoisotopic mass335.126984 Da
  • ChemSpider ID2153760

More details:

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

2(1H)-Quinolinone, 3-nitro-1-phenyl-4-(1-pyrrolidinyl)- [ACD/Index Name]
3-Nitro-1-phenyl-4-(1-pyrrolidinyl)-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-Nitro-1-phényl-4-(1-pyrrolidinyl)-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-Nitro-1-phenyl-4-(1-pyrrolidinyl)-2(1H)-quinolinone [ACD/IUPAC Name]
3-nitro-1-phenyl-4-(pyrrolidin-1-yl)quinolin-2(1H)-one
3-Nitro-1-phenyl-4-pyrrolidin-1-yl-1H-quinolin-2-one
MFCD01613414
334501-12-1 [RN]
3-NITRO-1-PHENYL-4-(PYRROLIDIN-1-YL)QUINOLIN-2-ONE
3-nitro-1-phenyl-4-pyrrolidin-1-ylquinolin-2-one

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

BAS 01060383 [DBID]
ZINC04679535 [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: 478.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.2±28.7 °C
    Index of Refraction: 1.699
    Molar Refractivity: 93.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.50
    ACD/KOC (pH 5.5): 535.09
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.50
    ACD/KOC (pH 7.4): 535.09
    Polar Surface Area: 69 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 68.3±5.0 dyne/cm
    Molar Volume: 241.4±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  26.86
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1646.3 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 :   3.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.974E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -12.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7209
   Biowin2 (Non-Linear Model)     :   0.6257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1711  (months      )
   Biowin4 (Primary Survey Model) :   3.2862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0909
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9274
 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):  2.57E-006 Pa (1.93E-008 mm Hg)
  Log Koa (Koawin est  ): 15.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3242 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 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): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.221E+004
      Log Koc:  4.508 

 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 = 1.158 (BCF = 14.39)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.108E+011  hours   (1.295E+010 days)
    Half-Life from Model Lake :  3.39E+012  hours   (1.413E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       1.36e-006       2.29         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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