ChemSpider 2D Image | (4-Nitrophenyl)-4-pyridinylmethanone | C12H8N2O3

(4-Nitrophenyl)-4-pyridinylmethanone

  • Molecular FormulaC12H8N2O3
  • Average mass228.204 Da
  • Monoisotopic mass228.053497 Da
  • ChemSpider ID583644

More details:

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

(4-Nitrophenyl)(4-pyridinyl)methanon [German] [ACD/IUPAC Name]
(4-Nitrophenyl)(4-pyridinyl)methanone [ACD/IUPAC Name]
(4-Nitrophényl)(4-pyridinyl)méthanone [French] [ACD/IUPAC Name]
(4-Nitrophenyl)-4-pyridinylmethanone
39055-88-4 [RN]
Methanone, (4-nitrophenyl)-4-pyridinyl- [ACD/Index Name]
(4-nitrophenyl)(pyridin-4-yl)methanone
(4-nitrophenyl)-pyridin-4-ylmethanone
2-(4-Nitrobenzoyl)pyridine
27693-38-5 [RN]
More...

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

A3865/0164201 [DBID]
ZINC00031327 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 418.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 206.8±23.2 °C
Index of Refraction: 1.621
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.34
ACD/KOC (pH 5.5): 197.94
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.35
ACD/KOC (pH 7.4): 198.07
Polar Surface Area: 76 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 172.6±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) =  1.78
    Log Kow (Exper. database match) =  1.76
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-006  (Modified Grain method)
    Subcooled liquid VP: 5.48E-005 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):  398
       log Kow used: 1.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.116E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (exp database)
  Log Kaw used:  -9.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1861
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0044
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1078
 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):  0.00731 Pa (5.48E-005 mm Hg)
  Log Koa (Koawin est  ): 11.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000411 
       Octanol/air (Koa) model:  0.0345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0318 
       Octanol/air (Koa) model:  0.734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4926 E-12 cm3/molecule-sec
      Half-Life =    21.713 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1243
      Log Koc:  3.094 

 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 = -0.185 (BCF = 0.6534)
       log Kow used: 1.76 (expkow database)

 Volatilization from Water:
    Henry LC:  1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.845E+007  hours   (3.685E+006 days)
    Half-Life from Model Lake : 9.649E+008  hours   (4.02E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000107        521          1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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