ChemSpider 2D Image | 3-(2-Acetylphenyl)propanal | C11H12O2

3-(2-Acetylphenyl)propanal

  • Molecular FormulaC11H12O2
  • Average mass176.212 Da
  • Monoisotopic mass176.083725 Da
  • ChemSpider ID12287662

More details:

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

3-(2-Acetylphenyl)propanal [ACD/IUPAC Name]
3-(2-Acetylphenyl)propanal [German] [ACD/IUPAC Name]
3-(2-Acétylphényl)propanal [French] [ACD/IUPAC Name]
Benzenepropanal, 2-acetyl- [ACD/Index Name]
3-(2-acetyl-phenyl)-propionaldehyde
99865-14-2 [RN]
Benzenepropanal,2-acetyl-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 292.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 108.9±19.6 °C
Index of Refraction: 1.516
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.95
ACD/KOC (pH 5.5): 205.46
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.95
ACD/KOC (pH 7.4): 205.46
Polar Surface Area: 34 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 167.6±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00156  (Modified Grain method)
    Subcooled liquid VP: 0.00355 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):  1976
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6070.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-008  atm-m3/mole
   Group Method:   3.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -6.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0098
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7440
   Biowin6 (MITI Non-Linear Model):   0.8606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0097
 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):  0.473 Pa (0.00355 mm Hg)
  Log Koa (Koawin est  ): 7.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E-006 
       Octanol/air (Koa) model:  2.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000229 
       Mackay model           :  0.000507 
       Octanol/air (Koa) model:  0.00186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7829 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.68
      Log Koc:  1.501 

 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 = -0.221 (BCF = 0.6018)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.147E+005  hours   (8946 days)
    Half-Life from Model Lake : 2.342E+006  hours   (9.76E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.036           8.62         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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