ChemSpider 2D Image | Cuminyl acetaldehyde | C12H16O

Cuminyl acetaldehyde

  • Molecular FormulaC12H16O
  • Average mass176.255 Da
  • Monoisotopic mass176.120117 Da
  • ChemSpider ID56405

More details:






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

231-885-3 [EINECS]
3-(4-Isopropylphenyl)propanal [ACD/IUPAC Name]
3-(4-Isopropylphenyl)propanal [German] [ACD/IUPAC Name]
3-(4-Isopropylphényl)propanal [French] [ACD/IUPAC Name]
3-(p-Isopropylphenyl)propionaldehyde
3-p-Cumenylpropionaldehyde
4-(1-Methylethyl)benzenepropanal
7775-00-0 [RN]
Benzenepropanal, 4-(1-methylethyl)- [ACD/Index Name]
Cuminyl acetaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WSW8QXE6HG [DBID]
FEMA No. 2957 [DBID]
UNII:WSW8QXE6HG [DBID]
UNII-WSW8QXE6HG [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 253.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 111.8±10.2 °C
Index of Refraction: 1.501
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.16
ACD/KOC (pH 5.5): 1528.41
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.16
ACD/KOC (pH 7.4): 1528.41
Polar Surface Area: 17 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 186.1±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0121  (Modified Grain method)
    Subcooled liquid VP: 0.0131 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):  60.17
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   4.06E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.664E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0576
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6168
   Biowin6 (MITI Non-Linear Model):   0.7803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2406
 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):  1.75 Pa (0.0131 mm Hg)
  Log Koa (Koawin est  ): 6.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-006 
       Octanol/air (Koa) model:  1.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-005 
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  0.000105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3691 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  548.9
      Log Koc:  2.739 

 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 = 1.987 (BCF = 96.95)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      192.8  hours   (8.034 days)
    Half-Life from Model Lake :       2215  hours   (92.28 days)

 Removal In Wastewater Treatment:
    Total removal:              12.99  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.61  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.321           7.69         1000       
   Water     17.9            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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