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Search term: MF = 'C_{17}H_{19}ClN_{2}O_{5}'
ChemSpider 2D Image | 1-[6-Chloro-2-(4-morpholinyl)-8-nitro-2H-chromen-3-yl]-2-methyl-1-propanone | C17H19ClN2O5

1-[6-Chloro-2-(4-morpholinyl)-8-nitro-2H-chromen-3-yl]-2-methyl-1-propanone

  • Molecular FormulaC17H19ClN2O5
  • Average mass366.796 Da
  • Monoisotopic mass366.098236 Da
  • ChemSpider ID2600864

More details:

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

1-[6-Chlor-2-(4-morpholinyl)-8-nitro-2H-chromen-3-yl]-2-methyl-1-propanon [German] [ACD/IUPAC Name]
1-[6-Chloro-2-(4-morpholinyl)-8-nitro-2H-chromen-3-yl]-2-methyl-1-propanone [ACD/IUPAC Name]
1-[6-Chloro-2-(4-morpholinyl)-8-nitro-2H-chromén-3-yl]-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
1-[6-chloro-2-(morpholin-4-yl)-8-nitro-2H-chromen-3-yl]-2-methylpropan-1-one
1-Propanone, 1-[6-chloro-2-(4-morpholinyl)-8-nitro-2H-1-benzopyran-3-yl]-2-methyl- [ACD/Index Name]
1-(6-chloro-2-morpholin-4-yl-8-nitro-2H-chromen-3-yl)-2-methylpropan-1-one
1-(6-Chloro-2-morpholin-4-yl-8-nitro-2H-chromen-3-yl)-2-methyl-propan-1-one
378779-54-5 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 522.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.9±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 91.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 196.89
    ACD/KOC (pH 5.5): 1526.79
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 196.94
    ACD/KOC (pH 7.4): 1527.19
    Polar Surface Area: 85 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 269.2±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-009  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  1428
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17890 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.640E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -11.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4316
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9208  (months      )
   Biowin4 (Primary Survey Model) :   2.8882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2821
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1460
 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):  5.64E-005 Pa (4.23E-007 mm Hg)
  Log Koa (Koawin est  ): 12.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0532 
       Octanol/air (Koa) model:  0.975 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.658 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 466.1907 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.519 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.336584 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.044 Hrs
   Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.01
      Log Koc:  1.982 

 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 = 0.340 (BCF = 2.187)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.125E+009  hours   (3.386E+008 days)
    Half-Life from Model Lake : 8.864E+010  hours   (3.693E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4.88e-006       0.36         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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