ChemSpider 2D Image | (2E)-2-{[5-(2-Bromo-4-nitrophenyl)-2-furyl]methylene}-1-indanone | C20H12BrNO4

(2E)-2-{[5-(2-Bromo-4-nitrophenyl)-2-furyl]methylene}-1-indanone

  • Molecular FormulaC20H12BrNO4
  • Average mass410.218 Da
  • Monoisotopic mass408.994965 Da
  • ChemSpider ID5008142

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-{[5-(2-Brom-4-nitrophenyl)-2-furyl]methylen}-1-indanon [German] [ACD/IUPAC Name]
(2E)-2-{[5-(2-Bromo-4-nitrophenyl)-2-furyl]methylene}-1-indanone [ACD/IUPAC Name]
(2E)-2-{[5-(2-Bromo-4-nitrophényl)-2-furyl]méthylène}-1-indanone [French] [ACD/IUPAC Name]
1H-Inden-1-one, 2-[[5-(2-bromo-4-nitrophenyl)-2-furanyl]methylene]-2,3-dihydro-, (2E)- [ACD/Index Name]

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

ZINC06340275 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 560.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.6±30.1 °C
Index of Refraction: 1.702
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6634.38
ACD/KOC (pH 5.5): 18933.72
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6634.38
ACD/KOC (pH 7.4): 18933.72
Polar Surface Area: 76 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 258.9±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-011  (Modified Grain method)
    Subcooled liquid VP: 7.98E-009 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):  0.00443
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050727 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 :   1.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.494E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -9.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1984
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8897  (months      )
   Biowin4 (Primary Survey Model) :   2.9032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3869
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8241
 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):  1.06E-006 Pa (7.98E-009 mm Hg)
  Log Koa (Koawin est  ): 15.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2608 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.827 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.533E+005
      Log Koc:  5.404 

 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 = 3.316 (BCF = 2072)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.412E+007  hours   (3.088E+006 days)
    Half-Life from Model Lake : 8.085E+008  hours   (3.369E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.00434         1.3          1000       
   Water     1.94            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  55.4            1.3e+004     0          
     Persistence Time: 5.11e+003 hr

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