ChemSpider 2D Image | inicarone | C17H15NO2

inicarone

  • Molecular FormulaC17H15NO2
  • Average mass265.306 Da
  • Monoisotopic mass265.110291 Da
  • ChemSpider ID59226

More details:

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

(2-(1-Methylethyl)-3-benzofuranyl)-4-pyridinylmethanone
(2-Isopropyl-1-benzofuran-3-yl)(4-pyridinyl)methanon [German] [ACD/IUPAC Name]
(2-Isopropyl-1-benzofuran-3-yl)(4-pyridinyl)methanone [ACD/IUPAC Name]
(2-Isopropyl-1-benzofuran-3-yl)(4-pyridinyl)méthanone [French] [ACD/IUPAC Name]
(2-Isopropyl-1-benzofuran-3-yl)(pyridin-4-yl)methanone
(2-Isopropyl-3-benzofuranyl)-(4-pyridyl)keton
1EVW48QLUN
2-Isopropyl-3-benzofuranyl 4-pyridyl ketone
39178-37-5 [RN]
inicarona [Spanish] [INN]
More...

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

3164 [DBID]
L 7035 [DBID]
NSC 267421 [DBID]
NSC267421 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.7±25.9 °C
Index of Refraction: 1.605
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.39
ACD/KOC (pH 5.5): 1940.77
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.73
ACD/KOC (pH 7.4): 1943.12
Polar Surface Area: 43 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 227.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 1.54E-005 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):  8.057
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.419E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -7.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5282
   Biowin2 (Non-Linear Model)     :   0.0934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3014  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0639
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0813
 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):  0.00205 Pa (1.54E-005 mm Hg)
  Log Koa (Koawin est  ): 11.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0501 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6787 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.339E+004
      Log Koc:  4.524 

 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 = 1.509 (BCF = 32.32)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.979E+006  hours   (8.244E+004 days)
    Half-Life from Model Lake : 2.158E+007  hours   (8.993E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.00365         6.16         1000       
   Water     11.1            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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