ChemSpider 2D Image | 5-Methoxy-1-indanone | C10H10O2

5-Methoxy-1-indanone

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID71124

More details:

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

1H-Inden-1-one, 2,3-dihydro-5-methoxy- [ACD/Index Name]
1-Indanone, 5-methoxy-
2,3-dihydro-5-methoxyinden-1-one
225-838-6 [EINECS]
5111-70-6 [RN]
5-Methoxy-1-indanon [German] [ACD/IUPAC Name]
5-Methoxy-1-indanone [ACD/IUPAC Name]
5-Méthoxy-1-indanone [French] [ACD/IUPAC Name]
5-Methoxy-2,3-dihydro-1H-inden-1-on
5-methoxy-2,3-dihydro-1H-inden-1-one
More...

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

MFCD00003789 [DBID]
183539_ALDRICH [DBID]
64996_FLUKA [DBID]
CCRIS 4693 [DBID]
NCIOpen2_001045 [DBID]
NSC82964 [DBID]
ZINC00391180 [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: 303.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 145.8±18.4 °C
Index of Refraction: 1.564
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.67
ACD/KOC (pH 5.5): 282.83
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.67
ACD/KOC (pH 7.4): 282.83
Polar Surface Area: 26 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 139.0±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00439  (Modified Grain method)
    Subcooled liquid VP: 0.0094 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):  902.7
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1114.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-007  atm-m3/mole
   Group Method:   1.20E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -4.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8637
   Biowin2 (Non-Linear Model)     :   0.9560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5317
   Biowin6 (MITI Non-Linear Model):   0.6204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0145
 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):  1.25 Pa (0.0094 mm Hg)
  Log Koa (Koawin est  ): 7.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-006 
       Octanol/air (Koa) model:  3.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.64E-005 
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.000264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4225 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.28
      Log Koc:  1.821 

 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 = 0.146 (BCF = 1.399)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      622.7  hours   (25.94 days)
    Half-Life from Model Lake :       6899  hours   (287.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.53  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.36  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.269           4.9          1000       
   Water     27.6            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 852 hr

Click to predict properties on the Chemicalize site


Advertisement