ChemSpider 2D Image | 2-Butyl-3-(4-methoxybenzoyl)-5-nitrobenzofuran | C20H19NO5

2-Butyl-3-(4-methoxybenzoyl)-5-nitrobenzofuran

  • Molecular FormulaC20H19NO5
  • Average mass353.369 Da
  • Monoisotopic mass353.126312 Da
  • ChemSpider ID11481290

More details:

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

(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-methoxyphenyl)methanone [ACD/IUPAC Name]
(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
(2-BUTYL-5-NITROBENZOFURAN-3-YL)(4-METHOXYPHENYL)METHANONE
141627-42-1 [RN]
2-Butyl-3-(4-methoxybenzoyl)-5-nitrobenzofuran
2-Butyl-3-[(4-methoxyphenyl)carbonyl]-5-nitro-1-benzofuran
Methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-methoxyphenyl)- [ACD/Index Name]
T56 BOJ C4 DVR DO1& GNW [WLN]
(2-butyl-5-nitro-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 537.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.0±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 98.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4106.25
    ACD/KOC (pH 5.5): 13430.67
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4106.25
    ACD/KOC (pH 7.4): 13430.67
    Polar Surface Area: 85 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 286.1±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.07E-008 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):  0.03882
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -8.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5761
   Biowin2 (Non-Linear Model)     :   0.4251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1123
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8065
 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):  1.08E-005 Pa (8.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  21.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5144 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.908E+004
      Log Koc:  4.771 

 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 = 2.781 (BCF = 604.3)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.655E+006  hours   (4.023E+005 days)
    Half-Life from Model Lake : 1.053E+008  hours   (4.388E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.00793         9            1000       
   Water     4.94            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  38.8            8.1e+003     0          
     Persistence Time: 2.84e+003 hr

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