ChemSpider 2D Image | 5-Bromo-N-[4-(2-oxo-2H-chromen-3-yl)phenyl]-2-furamide | C20H12BrNO4

5-Bromo-N-[4-(2-oxo-2H-chromen-3-yl)phenyl]-2-furamide

  • Molecular FormulaC20H12BrNO4
  • Average mass410.218 Da
  • Monoisotopic mass408.994965 Da
  • ChemSpider ID970937

More details:

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

2-Furancarboxamide, 5-bromo-N-[4-(2-oxo-2H-1-benzopyran-3-yl)phenyl]- [ACD/Index Name]
5-Brom-N-[4-(2-oxo-2H-chromen-3-yl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-[4-(2-oxo-2H-chromen-3-yl)phenyl]-2-furamide [ACD/IUPAC Name]
5-Bromo-N-[4-(2-oxo-2H-chromén-3-yl)phényl]-2-furamide [French] [ACD/IUPAC Name]
5-Bromo-furan-2-carboxylic acid [4-(2-oxo-2H-chromen-3-yl)-phenyl]-amide
5-bromo-N-[4-(2-oxo-2H-chromen-3-yl)phenyl]furan-2-carboxamide
5-BROMO-N-[4-(2-OXOCHROMEN-3-YL)PHENYL]FURAN-2-CARBOXAMIDE

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

BAS 00649513 [DBID]
ZINC00885915 [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: 503.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.5±30.1 °C
Index of Refraction: 1.694
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1330.00
ACD/KOC (pH 5.5): 5993.11
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1329.95
ACD/KOC (pH 7.4): 5992.89
Polar Surface Area: 69 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 257.1±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-010 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):  1.024
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.490E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8262
   Biowin2 (Non-Linear Model)     :   0.9069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2426  (months      )
   Biowin4 (Primary Survey Model) :   3.5368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2172
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5878
 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):  2.59E-008 Pa (1.94E-010 mm Hg)
  Log Koa (Koawin est  ): 15.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  116 
       Octanol/air (Koa) model:  2.14E+003 
   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 =  67.2201 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.086E+004
      Log Koc:  4.036 

 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 = 2.377 (BCF = 238.1)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.22E+010  hours   (1.758E+009 days)
    Half-Life from Model Lake : 4.604E+011  hours   (1.918E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.000975        0.849        1000       
   Water     8.69            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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