ChemSpider 2D Image | (4-Chlorophenyl)(4-nitrophenyl)methanone | C13H8ClNO3

(4-Chlorophenyl)(4-nitrophenyl)methanone

  • Molecular FormulaC13H8ClNO3
  • Average mass261.660 Da
  • Monoisotopic mass261.019257 Da
  • ChemSpider ID308614

More details:

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

(4-Chlorophenyl)(4-nitrophenyl)methanone [ACD/IUPAC Name]
(4-Chlorophényl)(4-nitrophényl)méthanone [French] [ACD/IUPAC Name]
(4-Chlorphenyl)(4-nitrophenyl)methanon [German] [ACD/IUPAC Name]
7497-60-1 [RN]
Methanone, (4-chlorophenyl)(4-nitrophenyl)- [ACD/Index Name]
Methanone,(4-chlorophenyl)(4-nitrophenyl)-
(4-chlorophenyl)-(4-nitrophenyl)methanone
(4-Chloro-phenyl)-(4-nitro-phenyl)-methanone
[7497-60-1] [RN]
4-Chloro-4'-nitrobenzophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC406624 [DBID]
ZINC00240961 [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: 425.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 211.4±24.6 °C
    Index of Refraction: 1.623
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 434.17
    ACD/KOC (pH 5.5): 2689.30
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 434.17
    ACD/KOC (pH 7.4): 2689.30
    Polar Surface Area: 63 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 191.3±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-006  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  6.862
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.333E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -6.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1423
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2223  (months      )
   Biowin4 (Primary Survey Model) :   3.1743  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0643
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9356
 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):  0.00351 Pa (2.63E-005 mm Hg)
  Log Koa (Koawin est  ): 10.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.00431 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.03 
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  0.256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4057 E-12 cm3/molecule-sec
      Half-Life =     7.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.047 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2012
      Log Koc:  3.304 

 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 = 1.239 (BCF = 17.34)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+005  hours   (6948 days)
    Half-Life from Model Lake : 1.819E+006  hours   (7.58E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0273          183          1000       
   Water     9.11            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.03            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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