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

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

  • Molecular FormulaC16H9ClN2O5
  • Average mass344.706 Da
  • Monoisotopic mass344.019989 Da
  • ChemSpider ID4453080

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-[2-(4-Chlorophenyl)-2-oxoethylidene]-6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-one [ACD/IUPAC Name]
(3E)-3-[2-(4-Chlorophényl)-2-oxoéthylidène]-6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-one [French] [ACD/IUPAC Name]
(3E)-3-[2-(4-Chlorphenyl)-2-oxoethyliden]-6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-on [German] [ACD/IUPAC Name]
2H-1,4-Benzoxazin-2-one, 3-[2-(4-chlorophenyl)-2-oxoethylidene]-3,4-dihydro-6-nitro-, (3E)- [ACD/Index Name]
3-[2-(4-Chloro-phenyl)-2-oxo-ethylidene]-6-nitro-3,4-dihydro-benzo[1,4]oxazin-2-one
3-[2-(4-chlorophenyl)-2-oxoethylidene]-6-nitro-4H-benzo[e]1,4-oxazin-2-one

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

A2248/0094667 [DBID]
ZINC00085127 [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: 520.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.3±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: 3.15
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.30
ACD/KOC (pH 5.5): 1729.40
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.30
ACD/KOC (pH 7.4): 1729.40
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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-011  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  259.3
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -11.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0432
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0440  (months      )
   Biowin4 (Primary Survey Model) :   3.1750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1273
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0196
 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):  1.05E-006 Pa (7.91E-009 mm Hg)
  Log Koa (Koawin est  ): 12.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3753 E-12 cm3/molecule-sec
      Half-Life =     1.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  411.5
      Log Koc:  2.614 

 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 = -0.620 (BCF = 0.2398)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+010  hours   (5.033E+008 days)
    Half-Life from Model Lake : 1.318E+011  hours   (5.49E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000151        21.4         1000       
   Water     40.5            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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