ChemSpider 2D Image | 2-(p-Tolyl)propanal | C10H12O

2-(p-Tolyl)propanal

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID54951

More details:

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

2-(4-Methylphenyl)propanal [ACD/IUPAC Name]
2-(4-Methylphenyl)propanal [German] [ACD/IUPAC Name]
2-(4-Méthylphényl)propanal [French] [ACD/IUPAC Name]
2-(p-Tolyl)propanal
202-782-0 [EINECS]
2-p-tolylpropionaldehyde
4-methylhydratropaldehyde
99-72-9 [RN]
Benzeneacetaldehyde, α,4-dimethyl- [ACD/Index Name]
BENZENEACETALDEHYDE, α,4-DIMETHYL-
More...

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

QCM2X1V31N [DBID]
UNII:QCM2X1V31N [DBID]
AI3-03939 [DBID]
FEMA No. 3078 [DBID]
MFCD00072170 [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: 226.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 101.0±10.2 °C
Index of Refraction: 1.506
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.26
ACD/KOC (pH 5.5): 490.21
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.26
ACD/KOC (pH 7.4): 490.21
Polar Surface Area: 17 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 153.1±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0852  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  558.6
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  854.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.974E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -3.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0710
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7476
   Biowin6 (MITI Non-Linear Model):   0.8870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0442
 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):  10.7 Pa (0.0802 mm Hg)
  Log Koa (Koawin est  ): 5.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-007 
       Octanol/air (Koa) model:  2.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-005 
       Mackay model           :  2.24E-005 
       Octanol/air (Koa) model:  1.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0068 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 1.230 (BCF = 16.99)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      90.12  hours   (3.755 days)
    Half-Life from Model Lake :       1085  hours   (45.22 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.01  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.451           8.85         1000       
   Water     22.9            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.191           8.1e+003     0          
     Persistence Time: 911 hr

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