ChemSpider 2D Image | (3-Aminobenzofuran-2-yl)(phenyl)methanone | C15H11NO2

(3-Aminobenzofuran-2-yl)(phenyl)methanone

  • Molecular FormulaC15H11NO2
  • Average mass237.253 Da
  • Monoisotopic mass237.078979 Da
  • ChemSpider ID746595

More details:

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

(3-Amino-1-benzofuran-2-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(3-Amino-1-benzofuran-2-yl)(phenyl)methanone [ACD/IUPAC Name]
(3-Amino-1-benzofuran-2-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
(3-Aminobenzofuran-2-yl)(phenyl)methanone
(3-Amino-benzofuran-2-yl)-phenyl-methanone
49615-93-2 [RN]
Methanone, (3-amino-2-benzofuranyl)phenyl- [ACD/Index Name]
MFCD00445250 [MDL number]
(3-amino-1-benzo[b]furan-2-yl)(phenyl)methanone
(3-amino-1-benzofuran-2-yl)-phenylmethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01507269 [DBID]
ChemDiv3_008143 [DBID]
EU-0023087 [DBID]
MLS000528874 [DBID]
SMR000121349 [DBID]
ZINC00405423 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 447.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 224.2±24.6 °C
    Index of Refraction: 1.678
    Molar Refractivity: 70.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.25
    ACD/KOC (pH 5.5): 1123.47
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.26
    ACD/KOC (pH 7.4): 1123.49
    Polar Surface Area: 56 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 186.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-007  (Modified Grain method)
    Subcooled liquid VP: 9.17E-006 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):  192.7
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.619E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -8.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5358
   Biowin2 (Non-Linear Model)     :   0.2847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0403
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4743
 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):  0.00122 Pa (9.17E-006 mm Hg)
  Log Koa (Koawin est  ): 11.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.0304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0814 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.709 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7775 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.095E+004
      Log Koc:  4.039 

 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 = 0.407 (BCF = 2.551)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+007  hours   (5.617E+005 days)
    Half-Life from Model Lake : 1.471E+008  hours   (6.127E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.000602        1.27         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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