ChemSpider 2D Image | 5-Acetylindan | C11H12O

5-Acetylindan

  • Molecular FormulaC11H12O
  • Average mass160.212 Da
  • Monoisotopic mass160.088821 Da
  • ChemSpider ID204043

More details:






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

1-(2,3-Dihydro-1H-inden-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-inden-5-yl)ethanone [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indén-5-yl)éthanone [French] [ACD/IUPAC Name]
5-Acetylindan
5-acetylindane
Ethanone, 1- (2,3-dihydro-1H-inden-5-yl)-
Ethanone, 1-(2,3-dihydro-1H-inden-5-yl)- [ACD/Index Name]
Ketone, 5-indanyl methyl
MFCD00021246 [MDL number]
[4228-10-8]
More...

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

NCIOpen2_000205 [DBID]
NSC33137 [DBID]
NSC62537 [DBID]
ZINC01393736 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 291.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 123.5±19.2 °C
Index of Refraction: 1.559
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.46
ACD/KOC (pH 5.5): 1241.48
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.46
ACD/KOC (pH 7.4): 1241.48
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 150.1±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0291  (Modified Grain method)
    Subcooled liquid VP: 0.047 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):  413.5
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.484E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -2.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6781
   Biowin2 (Non-Linear Model)     :   0.5697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8226  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4314
   Biowin6 (MITI Non-Linear Model):   0.3890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2160
 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):  6.27 Pa (0.047 mm Hg)
  Log Koa (Koawin est  ): 5.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E-007 
       Octanol/air (Koa) model:  7.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-005 
       Mackay model           :  3.83E-005 
       Octanol/air (Koa) model:  6.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.4993 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.580750 E-17 cm3/molecule-sec
      Half-Life =     0.120 Days (at 7E11 mol/cm3)
      Half-Life =      2.871 Hrs
   Fraction sorbed to airborne particulates (phi): 2.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.7
      Log Koc:  2.227 

 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 = 1.300 (BCF = 19.94)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.99  hours   (1.083 days)
    Half-Life from Model Lake :      389.7  hours   (16.24 days)

 Removal In Wastewater Treatment:
    Total removal:               4.97  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                1.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.11            0.87         1000       
   Water     25.9            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.212           3.24e+003    0          
     Persistence Time: 425 hr




                    

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