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Search term: MF = 'C_{11}H_{12}O_{3}'

ChemSpider 2D Image | 1241095 | C11H12O3

1241095

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID67571

More details:






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

1241095
1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy- [ACD/Index Name]
2107-69-9 [RN]
218-287-8 [EINECS]
5,6-Dimethoxy-1-indanon [German] [ACD/IUPAC Name]
5,6-Dimethoxy-1-indanone [ACD/IUPAC Name]
5,6-Diméthoxy-1-indanone [French] [ACD/IUPAC Name]
5,6-Dimethoxy-2,3-dihydro-1H-inden-1-on
5,6-Dimethoxyindan-1-on
5,6-dimethoxyindan-1-one
More...

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

F805RZI8GO [DBID]
MFCD00003790 [DBID]
147826_ALDRICH [DBID]
38765_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 401450 [DBID]
NSC401450 [DBID]
UNII:F805RZI8GO [DBID]
UNII-F805RZI8GO [DBID]
ZINC00164394 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 150.4±14.3 °C
Index of Refraction: 1.550
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.67
ACD/KOC (pH 5.5): 282.85
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.67
ACD/KOC (pH 7.4): 282.85
Polar Surface Area: 36 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 163.0±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00044  (Modified Grain method)
    Subcooled liquid VP: 0.00178 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):  1524
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  621.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-008  atm-m3/mole
   Group Method:   9.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.302E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -6.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9814
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6298
   Biowin6 (MITI Non-Linear Model):   0.6998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2084
 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):  0.237 Pa (0.00178 mm Hg)
  Log Koa (Koawin est  ): 7.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  2.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000456 
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.00162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6766 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000733 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.16
      Log Koc:  1.683 

 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 = -0.190 (BCF = 0.6459)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      834.8  hours   (34.78 days)
    Half-Life from Model Lake :       9223  hours   (384.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.359           5.5          1000       
   Water     36.3            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 728 hr




                    

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