Found 315 results

Search term: DATA_SOURCE in ('MDPI')
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

    Click to predict properties on the Chemicalize site


    Advertisement