ChemSpider 2D Image | Phenyl 6-nitro-2-oxo-2H-chromene-3-carboxylate | C16H9NO6

Phenyl 6-nitro-2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC16H9NO6
  • Average mass311.246 Da
  • Monoisotopic mass311.042999 Da
  • ChemSpider ID17104230

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 6-nitro-2-oxo-, phenyl ester [ACD/Index Name]
6-Nitro-2-oxo-2H-chromène-3-carboxylate de phényle [French] [ACD/IUPAC Name]
Phenyl 6-nitro-2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
Phenyl-6-nitro-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
53992-28-2 [RN]
C16H9NO6
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457121/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 548.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 254.1±32.1 °C
Index of Refraction: 1.655
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.48
ACD/KOC (pH 5.5): 1524.64
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.48
ACD/KOC (pH 7.4): 1524.64
Polar Surface Area: 98 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 210.1±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-017  (Modified Grain method)
    Subcooled liquid VP: 3.63E-014 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):  4.006e+004
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.954E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -18.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0749
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8586  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5303
   Biowin6 (MITI Non-Linear Model):   0.4059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1233
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.84E-012 Pa (3.63E-014 mm Hg)
  Log Koa (Koawin est  ): 17.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+005 
       Octanol/air (Koa) model:  2.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0594 E-12 cm3/molecule-sec
      Half-Life =     0.967 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.606 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1042
      Log Koc:  3.018 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.001E+017  hours   (8.336E+015 days)
    Half-Life from Model Lake : 2.182E+018  hours   (9.093E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.57e-006       20.2         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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