ChemSpider 2D Image | (3E)-6-Chloro-3-[2-(3-nitrophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one | C16H9ClN2O5

(3E)-6-Chloro-3-[2-(3-nitrophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one

  • Molecular FormulaC16H9ClN2O5
  • Average mass344.706 Da
  • Monoisotopic mass344.019989 Da
  • ChemSpider ID4540032

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-6-Chlor-3-[2-(3-nitrophenyl)-2-oxoethyliden]-3,4-dihydro-2H-1,4-benzoxazin-2-on [German] [ACD/IUPAC Name]
(3E)-6-Chloro-3-[2-(3-nitrophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one [ACD/IUPAC Name]
(3E)-6-Chloro-3-[2-(3-nitrophényl)-2-oxoéthylidène]-3,4-dihydro-2H-1,4-benzoxazin-2-one [French] [ACD/IUPAC Name]
2H-1,4-Benzoxazin-2-one, 6-chloro-3,4-dihydro-3-[2-(3-nitrophenyl)-2-oxoethylidene]-, (3E)- [ACD/Index Name]
(3E)-6-chloro-3-[2-(3-nitrophenyl)-2-oxoethylidene]-4H-1,4-benzoxazin-2-one
487023-52-9 [RN]
c16h9cln2o5

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

ZINC00099694 [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: 515.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.4±30.1 °C
    Index of Refraction: 1.711
    Molar Refractivity: 86.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.82
    ACD/KOC (pH 5.5): 1548.65
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.82
    ACD/KOC (pH 7.4): 1548.65
    Polar Surface Area: 101 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 72.8±3.0 dyne/cm
    Molar Volume: 220.3±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  7577
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2399.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.483E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -10.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5018
   Biowin2 (Non-Linear Model)     :   0.1808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2368  (months      )
   Biowin4 (Primary Survey Model) :   3.3914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0525
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1112
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 11.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  0.036 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.742 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.1221 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.465830 E-17 cm3/molecule-sec
      Half-Life =     2.460 Days (at 7E11 mol/cm3)
      Half-Life =     59.043 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1122
      Log Koc:  3.050 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.425E+009  hours   (5.936E+007 days)
    Half-Life from Model Lake : 1.554E+010  hours   (6.476E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000985        1.71         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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