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Search term: MF = 'C_{21}H_{15}NO_{2}'
ChemSpider 2D Image | N-(1,2-Dihydro-5-acenaphthylenyl)-1-benzofuran-2-carboxamide | C21H15NO2

N-(1,2-Dihydro-5-acenaphthylenyl)-1-benzofuran-2-carboxamide

  • Molecular FormulaC21H15NO2
  • Average mass313.349 Da
  • Monoisotopic mass313.110291 Da
  • ChemSpider ID685019

More details:

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

2-Benzofurancarboxamide, N-(1,2-dihydro-5-acenaphthylenyl)- [ACD/Index Name]
N-(1,2-Dihydro-5-acenaphthylenyl)-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-(1,2-Dihydro-5-acenaphthylenyl)-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-(1,2-Dihydro-5-acénaphtylényl)-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
332042-74-7 [RN]
AC1LFT3H
AKOS000519149
Benzofuran-2-carboxylic acid acenaphthen-5-ylamide
HPPMGAWLMALEGY-UHFFFAOYSA-N
MCULE-9450227184
More...

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

AG-690/12888438 [DBID]
BAS 00859993 [DBID]
ZINC00278985 [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: 441.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 220.8±25.4 °C
    Index of Refraction: 1.776
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1763.51
    ACD/KOC (pH 5.5): 7334.24
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1763.51
    ACD/KOC (pH 7.4): 7334.23
    Polar Surface Area: 42 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 230.7±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.4624
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.596E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -7.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8085
   Biowin2 (Non-Linear Model)     :   0.7774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0180
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8166
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 12.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.9195 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.507 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.252E+005
      Log Koc:  5.353 

 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 = 3.218 (BCF = 1653)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+006  hours   (7.55E+004 days)
    Half-Life from Model Lake : 1.977E+007  hours   (8.236E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.0182          0.639        1000       
   Water     10.6            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  29.3            8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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