ChemSpider 2D Image | MFCD21337816 | C15H10ClN3O3

MFCD21337816

  • Molecular FormulaC15H10ClN3O3
  • Average mass315.711 Da
  • Monoisotopic mass315.041077 Da
  • ChemSpider ID21374430

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

1346604-43-0 [RN]
2(1H)-Quinolinone, 3-amino-4-(2-chlorophenyl)-6-nitro- [ACD/Index Name]
3-Amino-4-(2-chlorophényl)-6-nitro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-Amino-4-(2-chlorophenyl)-6-nitro-2(1H)-quinolinone [ACD/IUPAC Name]
3-amino-4-(2-chlorophenyl)-6-nitrocarbostyril
3-Amino-4-(2-chlorophenyl)-6-nitroquinolin-2(1H)-one
3-Amino-4-(2-chlorophenyl)-6-nitroquinolin-2-ol
3-Amino-4-(2-chlorphenyl)-6-nitro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
55198-89-5 [RN]
Clonazepam Related Compound A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5596577 [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: 566.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.6±30.1 °C
    Index of Refraction: 1.682
    Molar Refractivity: 80.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 137.09
    ACD/KOC (pH 5.5): 1177.85
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.12
    ACD/KOC (pH 7.4): 1143.74
    Polar Surface Area: 101 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 213.6±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-011  (Modified Grain method)
    Subcooled liquid VP: 8.18E-009 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):  30.94
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  728.39 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 :   3.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.513E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -13.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4738
   Biowin2 (Non-Linear Model)     :   0.1000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0955  (months      )
   Biowin4 (Primary Survey Model) :   3.3672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1911
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8389
 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):  1.09E-006 Pa (8.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75 
       Octanol/air (Koa) model:  4.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4019 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7161
      Log Koc:  3.855 

 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 = 1.208 (BCF = 16.15)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.797E+012  hours   (1.165E+011 days)
    Half-Life from Model Lake : 3.051E+013  hours   (1.271E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       3.45e-007       0.899        1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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