ChemSpider 2D Image | 2-(3-nitrophenyl)-3,1-benzoxazin-4-one | C14H8N2O4

2-(3-nitrophenyl)-3,1-benzoxazin-4-one

  • Molecular FormulaC14H8N2O4
  • Average mass268.224 Da
  • Monoisotopic mass268.048401 Da
  • ChemSpider ID259957

More details:

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

16063-03-9 [RN]
2-(3-nitrophenyl)-3,1-benzoxazin-4-one
2-(3-Nitrophenyl)-4H-3,1-benzoxazin-4-on [German] [ACD/IUPAC Name]
2-(3-Nitrophenyl)-4H-3,1-benzoxazin-4-one [ACD/IUPAC Name]
2-(3-Nitrophényl)-4H-3,1-benzoxazin-4-one [French] [ACD/IUPAC Name]
4H-3,1-Benzoxazin-4-one, 2-(3-nitrophenyl)- [ACD/Index Name]
16117-45-6 [RN]
2-(3-NITROPHENYL)-3,1-BENZOXAZIN-4(4H)-ONE
2-(3-Nitrophenyl)-4H-benzo[d][1,3]oxazin-4-one
2-(3-Nitro-phenyl)-benzo[d][1,3]oxazin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00293981 [DBID]
NSC163529 [DBID]
ZINC00031562 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 421.7±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.8±22.9 °C
    Index of Refraction: 1.680
    Molar Refractivity: 70.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.17
    ACD/KOC (pH 5.5): 802.59
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.18
    ACD/KOC (pH 7.4): 802.64
    Polar Surface Area: 84 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 60.9±7.0 dyne/cm
    Molar Volume: 186.3±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
    Subcooled liquid VP: 6.76E-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):  196.4
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.498E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -7.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4890
   Biowin2 (Non-Linear Model)     :   0.6837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1360
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0304
 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):  9.01E-005 Pa (6.76E-007 mm Hg)
  Log Koa (Koawin est  ): 9.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.000524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.546 
       Mackay model           :  0.727 
       Octanol/air (Koa) model:  0.0402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4943 E-12 cm3/molecule-sec
      Half-Life =     7.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6498
      Log Koc:  3.813 

 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 = 0.732 (BCF = 5.4)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+006  hours   (4.808E+004 days)
    Half-Life from Model Lake : 1.259E+007  hours   (5.245E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0217          172          1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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