ChemSpider 2D Image | 2-(4-Nitrophenyl)-3H-benzo[f]chromen-3-one | C19H11NO4

2-(4-Nitrophenyl)-3H-benzo[f]chromen-3-one

  • Molecular FormulaC19H11NO4
  • Average mass317.295 Da
  • Monoisotopic mass317.068817 Da
  • ChemSpider ID2104566

More details:

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

2-(4-Nitrophenyl)-3H-benzo[f]chromen-3-on [German] [ACD/IUPAC Name]
2-(4-Nitrophenyl)-3H-benzo[f]chromen-3-one [ACD/IUPAC Name]
2-(4-Nitrophényl)-3H-benzo[f]chromén-3-one [French] [ACD/IUPAC Name]
3H-Naphtho[2,1-b]pyran-3-one, 2-(4-nitrophenyl)- [ACD/Index Name]
2-(4-nitrophenyl)benzo[f]chromen-3-one

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

ZINC00070511 [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: 569.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 258.0±32.1 °C
Index of Refraction: 1.716
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3124.00
ACD/KOC (pH 5.5): 11043.54
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3124.00
ACD/KOC (pH 7.4): 11043.54
Polar Surface Area: 72 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 225.2±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.8923
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.439E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -8.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4656
   Biowin2 (Non-Linear Model)     :   0.5185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0127
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2340
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 12.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  0.931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3189 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.366E+004
      Log Koc:  4.867 

 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 = 2.588 (BCF = 387.5)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.691E+006  hours   (3.621E+005 days)
    Half-Life from Model Lake : 9.481E+007  hours   (3.95E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.0227          0.906        1000       
   Water     14              900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  6.18            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

Click to predict properties on the Chemicalize site


Advertisement