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Search term: 7473-98-5 (Found by approved synonym)
ChemSpider 2D Image | UC2977245 | C10H12O2

UC2977245

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID73989

More details:

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

1-Propanone, 2-hydroxy-2-methyl-1-phenyl- [ACD/Index Name]
231-272-0 [EINECS]
2-Hydroxy-2-methyl propiophenone
2-Hydroxy-2-methyl-1-phenyl propanone
2-Hydroxy-2-methyl-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
2-Hydroxy-2-methyl-1-phenyl-1-propanone [ACD/IUPAC Name]
2-Hydroxy-2-méthyl-1-phényl-1-propanone [French] [ACD/IUPAC Name]
2-Hydroxy-2-methyl-1-phenylpropan-1-on
2-Hydroxy-2-methyl-1-phenylpropan-1-one
2-Hydroxy-2-methylpropiophenone
More...

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

Z0LRG273AD [DBID]
405655_ALDRICH [DBID]
LS-123055 [DBID]
NSC 401744 [DBID]
NSC401744 [DBID]
UNII:Z0LRG273AD [DBID]
UNII-Z0LRG273AD [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: 260.8±13.0 °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: 108.2±12.4 °C
    Index of Refraction: 1.533
    Molar Refractivity: 47.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.85
    ACD/KOC (pH 5.5): 165.67
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.85
    ACD/KOC (pH 7.4): 165.67
    Polar Surface Area: 37 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 151.5±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000737  (Modified Grain method)
    Subcooled liquid VP: 0.00138 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):  2.534e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0195e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.284E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -3.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6204
   Biowin2 (Non-Linear Model)     :   0.5744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4509
   Biowin6 (MITI Non-Linear Model):   0.4151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3081
 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):  0.184 Pa (0.00138 mm Hg)
  Log Koa (Koawin est  ): 5.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-005 
       Octanol/air (Koa) model:  2.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000589 
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  2.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9783 E-12 cm3/molecule-sec
      Half-Life =     3.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.708 (BCF = 0.1957)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      279.2  hours   (11.63 days)
    Half-Life from Model Lake :       3153  hours   (131.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.14            86.2         1000       
   Water     47.1            900          1000       
   Soil      49.7            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 629 hr

    Click to predict properties on the Chemicalize site


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