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Search term: [N+](=O)([O-])C1=CC=C(C(=O)C2=CC=CC=C2)C=C1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 4-Nitrobenzophenone | C13H9NO3

4-Nitrobenzophenone

  • Molecular FormulaC13H9NO3
  • Average mass227.215 Da
  • Monoisotopic mass227.058243 Da
  • ChemSpider ID64003

More details:

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

(4-Nitrophenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(4-Nitrophenyl)(phenyl)methanone [ACD/IUPAC Name]
(4-Nitrophényl)(phényl)méthanone [French] [ACD/IUPAC Name]
1144-74-7 [RN]
214-542-2 [EINECS]
4-Nitrobenzophenone
4-nitrophenyl phenyl ketone
Benzophenone, 4-nitro-
Methanone, (4-nitrophenyl)phenyl- [ACD/Index Name]
MFCD00007354 [MDL number]
More...

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

N12058_ALDRICH [DBID]
NSC 406623 [DBID]
NSC406623 [DBID]
ZINC01599315 [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: 390.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.7±16.0 °C
Index of Refraction: 1.615
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.57
ACD/KOC (pH 5.5): 1055.68
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.57
ACD/KOC (pH 7.4): 1055.68
Polar Surface Area: 63 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 179.4±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-006  (Modified Grain method)
    MP  (exp database):  138 deg C
    Subcooled liquid VP: 7.39E-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):  37.7
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.259E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -6.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4693
   Biowin2 (Non-Linear Model)     :   0.2010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0403
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4106
 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):  0.00985 Pa (7.39E-005 mm Hg)
  Log Koa (Koawin est  ): 9.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.000714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.0541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9328 E-12 cm3/molecule-sec
      Half-Life =     5.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0173 (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 = 0.743 (BCF = 5.532)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+005  hours   (4801 days)
    Half-Life from Model Lake : 1.257E+006  hours   (5.238E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.0576          133          1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.275           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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