ChemSpider 2D Image | 2-METHOXYPHENYLACETONE | C10H12O2

2-METHOXYPHENYLACETONE

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID71222

More details:

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

1-(2-Methoxyphenyl)-2-propanone
1-(2-Methoxyphenyl)aceton [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)acetone [ACD/IUPAC Name]
1-(2-Méthoxyphényl)acétone [French] [ACD/IUPAC Name]
1-(2-methoxyphenyl)propan-2-one
226-008-6 [EINECS]
2-METHOXYPHENYLACETONE
2-Propanone, 1-(2-methoxyphenyl)- [ACD/Index Name]
5211-62-1 [RN]
(2-Methoxyphenyl) acetone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C38517JK47 [DBID]
213985_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00008770 [DBID]
UNII:C38517JK47 [DBID]
UNII-C38517JK47 [DBID]
ZINC02534746 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 261.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 94.0±13.9 °C
Index of Refraction: 1.502
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.72
ACD/KOC (pH 5.5): 163.96
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.72
ACD/KOC (pH 7.4): 163.96
Polar Surface Area: 26 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 159.9±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0242  (Modified Grain method)
    Subcooled liquid VP: 0.0302 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):  3084
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1307.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.695E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -5.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8628
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5146
   Biowin6 (MITI Non-Linear Model):   0.5833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0404
 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):  4.03 Pa (0.0302 mm Hg)
  Log Koa (Koawin est  ): 6.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E-007 
       Octanol/air (Koa) model:  8.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.69E-005 
       Mackay model           :  5.96E-005 
       Octanol/air (Koa) model:  7.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8308 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.65
      Log Koc:  1.783 

 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 = 0.496 (BCF = 3.136)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3167  hours   (132 days)
    Half-Life from Model Lake : 3.466E+004  hours   (1444 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.509           9.22         1000       
   Water     39.1            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 737 hr

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