ChemSpider 2D Image | (2E)-1-(9H-Fluoren-3-yl)-3-(5-nitro-2-furyl)-2-propen-1-one | C20H13NO4

(2E)-1-(9H-Fluoren-3-yl)-3-(5-nitro-2-furyl)-2-propen-1-one

  • Molecular FormulaC20H13NO4
  • Average mass331.322 Da
  • Monoisotopic mass331.084473 Da
  • ChemSpider ID4670530

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(9H-Fluoren-3-yl)-3-(5-nitro-2-furyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(9H-Fluoren-3-yl)-3-(5-nitro-2-furyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(9H-Fluorén-3-yl)-3-(5-nitro-2-furyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(9H-Fluoren-3-yl)-3-(5-nitro-2-furyl)prop-2-en-1-one
2-Propen-1-one, 1-(9H-fluoren-3-yl)-3-(5-nitro-2-furanyl)-, (2E)- [ACD/Index Name]
(2E)-1-(9H-FLUOREN-3-YL)-3-(5-NITROFURAN-2-YL)PROP-2-EN-1-ONE
(2E)-1-fluoren-3-yl-3-(5-nitro(2-furyl))prop-2-en-1-one
1-(9H-Fluoren-3-yl)-3-(5-nitro-furan-2-yl)-propenone

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

ZINC04949689 [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: 532.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.8±30.1 °C
Index of Refraction: 1.695
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1713.64
ACD/KOC (pH 5.5): 7185.17
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1713.64
ACD/KOC (pH 7.4): 7185.17
Polar Surface Area: 76 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 243.4±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 8.63E-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):  0.01768
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12096 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.762E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -8.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3463
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2001  (months      )
   Biowin4 (Primary Survey Model) :   3.1706  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3128
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8976
 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):  1.15E-005 Pa (8.63E-008 mm Hg)
  Log Koa (Koawin est  ): 13.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  15.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3787 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  35.0387 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.964 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.663 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.532E+005
      Log Koc:  5.185 

 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 = 2.208 (BCF = 161.4)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.766E+007  hours   (1.569E+006 days)
    Half-Life from Model Lake : 4.108E+008  hours   (1.712E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00167         6.08         1000       
   Water     6.68            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  15.3            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

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