ChemSpider 2D Image | 3-Phenylbutanal | C10H12O

3-Phenylbutanal

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID77560

More details:






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

±-3-Phenylbutyraldehyde
16251-77-7 [RN]
240-362-9 [EINECS]
3-Methyl-3-phenylpropanal
3-Phenylbutanal [ACD/IUPAC Name]
3-Phenylbutanal [German] [ACD/IUPAC Name]
3-Phénylbutanal [French] [ACD/IUPAC Name]
3-PHENYLBUTANAL, (R)-
3-PHENYLBUTANAL, (S)-
3-PHENYLBUTYRALDEHYDE
More...

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

1B5MVX2XGA [DBID]
MFCD00010698 [DBID]
UNII:1B5MVX2XGA [DBID]
289027_ALDRICH [DBID]
9MP9LE5IN2 [DBID]
EAA5J1IY9C [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: 209.2±9.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.5±3.0 kJ/mol
    Flash Point: 96.7±0.0 °C
    Index of Refraction: 1.502
    Molar Refractivity: 45.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.23
    ACD/KOC (pH 5.5): 350.81
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.23
    ACD/KOC (pH 7.4): 350.81
    Polar Surface Area: 17 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 153.3±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) =  2.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  228.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  1.20  (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):  623.9
           log Kow used: 2.45 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  832.31 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.65E-006  atm-m3/mole
       Group Method:   2.45E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.663E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.45  (KowWin est)
      Log Kaw used:  -3.404  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.854
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1444
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8411  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7669  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7638
       Biowin6 (MITI Non-Linear Model):   0.9091
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5647
     Ready Biodegradability Prediction:   YES
    
    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 (0.0801 mm Hg)
      Log Koa (Koawin est  ): 5.854
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.81E-007 
           Octanol/air (Koa) model:  1.75E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.01E-005 
           Mackay model           :  2.25E-005 
           Octanol/air (Koa) model:  1.4E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.9808 E-12 cm3/molecule-sec
          Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.777 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    :  183.7
          Log Koc:  2.264 
    
     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 = 1.187 (BCF = 15.38)
           log Kow used: 2.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.45E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      292.2  hours   (12.17 days)
        Half-Life from Model Lake :       3289  hours   (137.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.10  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.86  percent
        Total to Air:                0.14  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.748           7.56         1000       
       Water     27.6            360          1000       
       Soil      71.5            720          1000       
       Sediment  0.178           3.24e+003    0          
         Persistence Time: 443 hr
    
    
    
    
                        

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