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ChemSpider 2D Image | (4,5-Dimethoxy-2-nitrophenyl)(phenyl)methanone | C15H13NO5

(4,5-Dimethoxy-2-nitrophenyl)(phenyl)methanone

  • Molecular FormulaC15H13NO5
  • Average mass287.267 Da
  • Monoisotopic mass287.079376 Da
  • ChemSpider ID651530

More details:






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

(4,5-Dimethoxy-2-nitrophenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(4,5-Dimethoxy-2-nitrophenyl)(phenyl)methanone [ACD/IUPAC Name]
(4,5-Diméthoxy-2-nitrophényl)(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4,5-dimethoxy-2-nitrophenyl)phenyl- [ACD/Index Name]
(4,5-dimethoxy-2-nitrophenyl)-phenylmethanone
(4,5-Dimethoxy-2-nitro-phenyl)-phenyl-methanone
255896-36-7 [RN]
MFCD01956127

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

EU-0010160 [DBID]
ZINC00187041 [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: 477.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 212.7±30.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 85.38
    ACD/KOC (pH 5.5): 839.59
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 85.38
    ACD/KOC (pH 7.4): 839.59
    Polar Surface Area: 81 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 227.4±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) =  2.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  407.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  162.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.07E-007  (Modified Grain method)
        Subcooled liquid VP: 5.34E-006 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):  35.01
           log Kow used: 2.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  19.233 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.68E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.235E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.61  (KowWin est)
      Log Kaw used:  -8.960  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.570
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7045
       Biowin2 (Non-Linear Model)     :   0.9058
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2780  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4618  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2365
       Biowin6 (MITI Non-Linear Model):   0.0216
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0228
     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):  0.000712 Pa (5.34E-006 mm Hg)
      Log Koa (Koawin est  ): 11.570
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00421 
           Octanol/air (Koa) model:  0.0912 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.132 
           Mackay model           :  0.252 
           Octanol/air (Koa) model:  0.879 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.9183 E-12 cm3/molecule-sec
          Half-Life =     2.175 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.097 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.192 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  656.1
          Log Koc:  2.817 
    
     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 = 0.470 (BCF = 2.948)
           log Kow used: 2.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.703E+007  hours   (1.543E+006 days)
        Half-Life from Model Lake : 4.039E+008  hours   (1.683E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.45  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.34  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       0.000258        52.2         1000       
       Water     15.1            900          1000       
       Soil      84.8            1.8e+003     1000       
       Sediment  0.152           8.1e+003     0          
         Persistence Time: 1.69e+003 hr
    
    
    
    
                        

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