ChemSpider 2D Image | 6-Chloro-9-nitro-5H-benzo[a]phenoxazin-5-one | C16H7ClN2O4

6-Chloro-9-nitro-5H-benzo[a]phenoxazin-5-one

  • Molecular FormulaC16H7ClN2O4
  • Average mass326.691 Da
  • Monoisotopic mass326.009430 Da
  • ChemSpider ID2043335

More details:

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

5H-Benzo[a]phenoxazin-5-one, 6-chloro-9-nitro- [ACD/Index Name]
6-Chlor-9-nitro-5H-benzo[a]phenoxazin-5-on [German] [ACD/IUPAC Name]
6-Chloro-9-nitro-5H-benzo[a]phenoxazin-5-one [ACD/IUPAC Name]
6-Chloro-9-nitro-5H-benzo[a]phénoxazin-5-one [French] [ACD/IUPAC Name]
6-CHLORO-9-NITRO-5-OXO-5H-BENZO[A]PHENOXAZINE
73397-12-3 [RN]
5H-Benzo[a]phenoxazin-5-one,6-chloro-9-nitro-
6-Chloro-9-nitro-5-oxo-5H-benzo[a]phenoxazine (CNOB)
6-Chloro-9-nitro-5-oxo-5H-benzo[a]phenoxazine(cnob)
6-chloro-9-nitrobenzo[a]phenoxazin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_010037 [DBID]
ZINC04844207 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 445.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 223.1±28.7 °C
    Index of Refraction: 1.756
    Molar Refractivity: 81.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1772.69
    ACD/KOC (pH 5.5): 7361.55
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1772.69
    ACD/KOC (pH 7.4): 7361.55
    Polar Surface Area: 84 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 67.8±7.0 dyne/cm
    Molar Volume: 199.3±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  3.358
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52811 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 :   2.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.559E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -9.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3143
   Biowin2 (Non-Linear Model)     :   0.0148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0538  (months      )
   Biowin4 (Primary Survey Model) :   3.2223  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0758
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2745
 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):  2.41E-005 Pa (1.81E-007 mm Hg)
  Log Koa (Koawin est  ): 12.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.818 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0622 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.127 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.125125 E-17 cm3/molecule-sec
      Half-Life =     9.159 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9570
      Log Koc:  3.981 

 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 = 1.179 (BCF = 15.1)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.854E+007  hours   (2.023E+006 days)
    Half-Life from Model Lake : 5.296E+008  hours   (2.207E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.000772        16.9         1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.85            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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