Found 9 results

Search term: MF = 'C_{30}H_{19}NO_{5}'
ChemSpider 2D Image | (3-Methyl-5,6-diphenylfuro[3,2-f][1]benzofuran-2-yl)(4-nitrophenyl)methanone | C30H19NO5

(3-Methyl-5,6-diphenylfuro[3,2-f][1]benzofuran-2-yl)(4-nitrophenyl)methanone

  • Molecular FormulaC30H19NO5
  • Average mass473.476 Da
  • Monoisotopic mass473.126312 Da
  • ChemSpider ID9082094

More details:

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

(3-Methyl-5,6-diphenylfuro[3,2-f][1]benzofuran-2-yl)(4-nitrophenyl)methanon [German] [ACD/IUPAC Name]
(3-Methyl-5,6-diphenylfuro[3,2-f][1]benzofuran-2-yl)(4-nitrophenyl)methanone [ACD/IUPAC Name]
(3-Méthyl-5,6-diphénylfuro[3,2-f][1]benzofuran-2-yl)(4-nitrophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3-methyl-5,6-diphenylbenzo[1,2-b:5,4-b']difuran-2-yl)(4-nitrophenyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 448.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.0±28.7 °C
Index of Refraction: 1.685
Molar Refractivity: 136.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 77278.58
ACD/KOC (pH 5.5): 109762.24
ACD/LogD (pH 7.4): 6.73
ACD/BCF (pH 7.4): 77278.58
ACD/KOC (pH 7.4): 109762.24
Polar Surface Area: 89 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 360.1±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) =  7.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-015  (Modified Grain method)
    Subcooled liquid VP: 1.04E-012 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):  6.188e-006
       log Kow used: 7.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2776e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.88  (KowWin est)
  Log Kaw used:  -10.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5348
   Biowin2 (Non-Linear Model)     :   0.0758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9299  (months      )
   Biowin4 (Primary Survey Model) :   2.9753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5934
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2322
 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):  1.39E-010 Pa (1.04E-012 mm Hg)
  Log Koa (Koawin est  ): 18.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+004 
       Octanol/air (Koa) model:  9.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1151 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.13E+008
      Log Koc:  8.053 

 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 = 2.759 (BCF = 574.4)
       log Kow used: 7.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.693E+009  hours   (1.122E+008 days)
    Half-Life from Model Lake : 2.938E+010  hours   (1.224E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0323          4.13         1000       
   Water     1.37            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.9e+003 hr

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