ChemSpider 2D Image | 2-Phenyl-1-indanone | C15H12O

2-Phenyl-1-indanone

  • Molecular FormulaC15H12O
  • Average mass208.255 Da
  • Monoisotopic mass208.088821 Da
  • ChemSpider ID281930

More details:

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

16619-12-8 [RN]
1H-Inden-1-one, 2,3-dihydro-2-phenyl- [ACD/Index Name]
2-Phenyl-1-indanon [German] [ACD/IUPAC Name]
2-Phenyl-1-indanone [ACD/IUPAC Name]
2-Phényl-1-indanone [French] [ACD/IUPAC Name]
MFCD02685564 [MDL number]
[16619-12-8] [RN]
2-Phenyl-2,3-dihydro-1H-inden-1-one
2-phenyl-2,3-dihydroinden-1-one
4-[5-[3,4-dihydroxy-6-methyl-5-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,5,6-tetrahydroxy-hexanal;Acarbose

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

NSC255087 [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: 334.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 144.3±18.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 63.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 303.02
    ACD/KOC (pH 5.5): 2078.96
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 303.02
    ACD/KOC (pH 7.4): 2078.96
    Polar Surface Area: 17 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 179.2±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000227 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):  25.24
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.343E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -4.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8927
   Biowin2 (Non-Linear Model)     :   0.9277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2188
   Biowin6 (MITI Non-Linear Model):   0.1925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3996
 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):  0.0303 Pa (0.000227 mm Hg)
  Log Koa (Koawin est  ): 8.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-005 
       Octanol/air (Koa) model:  8.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00357 
       Mackay model           :  0.00787 
       Octanol/air (Koa) model:  0.00681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5193 E-12 cm3/molecule-sec
      Half-Life =     0.854 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3590
      Log Koc:  3.555 

 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 = 1.342 (BCF = 21.98)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2196  hours   (91.5 days)
    Half-Life from Model Lake : 2.408E+004  hours   (1003 days)

 Removal In Wastewater Treatment:
    Total removal:              19.76  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.552           20.5         1000       
   Water     16.3            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  2.09            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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