ChemSpider 2D Image | MFCD00716360 | C20H15BrN2O3

MFCD00716360

  • Molecular FormulaC20H15BrN2O3
  • Average mass411.249 Da
  • Monoisotopic mass410.026611 Da
  • ChemSpider ID2390082

More details:

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

2-Amino-4-[5-(4-bromophenyl)-2-furyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-[5-(4-bromophényl)-2-furyl]-5-oxo-5,6,7,8-tétrahydro-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-[5-(4-bromphenyl)-2-furyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carbonitrile, 2-amino-4-[5-(4-bromophenyl)-2-furanyl]-5,6,7,8-tetrahydro-5-oxo- [ACD/Index Name]
MFCD00716360
2-amino-4-(5-(4-bromophenyl)furan-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
2-amino-4-[5-(4-bromophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
2-amino-4-[5-(4-bromophenyl)furan-2-yl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
2-Amino-4-[5-(4-bromo-phenyl)-furan-2-yl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
85459-81-0 [RN]

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

BAS 02073009 [DBID]
ZINC00625548 [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: 652.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.2±31.5 °C
    Index of Refraction: 1.687
    Molar Refractivity: 98.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 338.67
    ACD/KOC (pH 5.5): 2248.21
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 340.25
    ACD/KOC (pH 7.4): 2258.70
    Polar Surface Area: 89 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 70.5±5.0 dyne/cm
    Molar Volume: 257.7±5.0 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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  17.01
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  463.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.108E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -10.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6164
   Biowin2 (Non-Linear Model)     :   0.1130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9904  (months      )
   Biowin4 (Primary Survey Model) :   2.9785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0217
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6498
 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):  2.36E-007 Pa (1.77E-009 mm Hg)
  Log Koa (Koawin est  ): 14.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.7 
       Octanol/air (Koa) model:  56.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3431 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8990
      Log Koc:  3.954 

 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 = 1.940 (BCF = 87.19)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.166E+009  hours   (1.736E+008 days)
    Half-Life from Model Lake : 4.545E+010  hours   (1.894E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00104         0.944        1000       
   Water     9.53            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.688           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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