ChemSpider 2D Image | 1-(1H-Inden-2-yl)ethanone | C11H10O

1-(1H-Inden-2-yl)ethanone

  • Molecular FormulaC11H10O
  • Average mass158.197 Da
  • Monoisotopic mass158.073166 Da
  • ChemSpider ID555929

More details:

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

1-(1H-Inden-2-yl)ethanon [German] [ACD/IUPAC Name]
1-(1H-Inden-2-yl)ethanone [ACD/IUPAC Name]
1-(1H-Indén-2-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(1H-inden-2-yl)- [ACD/Index Name]
1-(1H-inden-2-yl)-ethanone
1-(1H-inden-2-yl)ethanone (en)
43073-11-6 [RN]
AC1LD10C
AGN-PC-0JU7C7
AKOS004905750
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04266425 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 291.2±19.0 °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: 123.8±16.5 °C
Index of Refraction: 1.584
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.88
ACD/KOC (pH 5.5): 814.82
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.88
ACD/KOC (pH 7.4): 814.82
Polar Surface Area: 17 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 141.1±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0117  (Modified Grain method)
    Subcooled liquid VP: 0.0199 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):  483.1
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.767 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 :   6.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.041E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -4.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7337
   Biowin2 (Non-Linear Model)     :   0.7081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3430
   Biowin6 (MITI Non-Linear Model):   0.3092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2124
 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):  2.65 Pa (0.0199 mm Hg)
  Log Koa (Koawin est  ): 7.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  3.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.08E-005 
       Mackay model           :  9.04E-005 
       Octanol/air (Koa) model:  0.000242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4649 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.855000 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.777 Min
   Fraction sorbed to airborne particulates (phi): 6.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.1
      Log Koc:  2.444 

 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 = 1.247 (BCF = 17.66)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1097  hours   (45.71 days)
    Half-Life from Model Lake : 1.207E+004  hours   (503.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0655          0.6          1000       
   Water     27.4            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.2             3.24e+003    0          
     Persistence Time: 442 hr

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