ChemSpider 2D Image | 5,7-Dimethyl-1-indanone | C11H12O

5,7-Dimethyl-1-indanone

  • Molecular FormulaC11H12O
  • Average mass160.212 Da
  • Monoisotopic mass160.088821 Da
  • ChemSpider ID455543

More details:






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

1H-Inden-1-one, 2,3-dihydro-5,7-dimethyl- [ACD/Index Name]
1-Indanone, 5,7-dimethyl-
5,7-Dimethyl-1-indanon [German] [ACD/IUPAC Name]
5,7-Dimethyl-1-indanone [ACD/IUPAC Name]
5,7-Diméthyl-1-indanone [French] [ACD/IUPAC Name]
5,7-dimethylindan-1-one
6682-69-5 [RN]
[6682-69-5]
2,3-dihydro-5,7-dimethyl-1H-Inden-1-one
5,7-dimethyl-1-indanone(ws202108)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 288.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 121.8±22.3 °C
Index of Refraction: 1.567
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 155.00
ACD/KOC (pH 5.5): 1286.61
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 155.00
ACD/KOC (pH 7.4): 1286.61
Polar Surface Area: 17 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 147.6±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00451  (Modified Grain method)
    Subcooled liquid VP: 0.00972 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):  125.6
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  208.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-006  atm-m3/mole
   Group Method:   1.69E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.570E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -3.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8421
   Biowin2 (Non-Linear Model)     :   0.8820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4166
   Biowin6 (MITI Non-Linear Model):   0.4257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7320
 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):  1.3 Pa (0.00972 mm Hg)
  Log Koa (Koawin est  ): 6.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-006 
       Octanol/air (Koa) model:  1.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.36E-005 
       Mackay model           :  0.000185 
       Octanol/air (Koa) model:  0.000131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2556 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249.3
      Log Koc:  2.397 

 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 = 0.926 (BCF = 8.441)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      439.8  hours   (18.33 days)
    Half-Life from Model Lake :       4904  hours   (204.3 days)

 Removal In Wastewater Treatment:
    Total removal:               7.88  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.65  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            7.72         1000       
   Water     18.7            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.671           8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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