ChemSpider 2D Image | p-Methylphenoxyacetaldehyde | C9H10O2

p-Methylphenoxyacetaldehyde

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID95324

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

(4-Methylphenoxy)acetaldehyd [German] [ACD/IUPAC Name]
(4-Methylphenoxy)acetaldehyde [ACD/IUPAC Name]
(4-Méthylphénoxy)acétaldéhyde [French] [ACD/IUPAC Name]
2-(4-methylphenoxy)acetaldehyde
267-317-6 [EINECS]
67845-46-9 [RN]
Acetaldehyde, (4-methylphenoxy)-
Acetaldehyde, 2-(4-methylphenoxy)- [ACD/Index Name]
ACETALDEHYDE, PARA-METHYL PHENOXY
p-Methylphenoxyacetaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HQL6T929HS [DBID]
UNII:HQL6T929HS [DBID]
UNII-HQL6T929HS [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: 244.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.1±3.0 kJ/mol
    Flash Point: 104.2±13.9 °C
    Index of Refraction: 1.505
    Molar Refractivity: 42.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.86
    ACD/KOC (pH 5.5): 240.14
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.86
    ACD/KOC (pH 7.4): 240.14
    Polar Surface Area: 26 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 143.5±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) =  1.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  240.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  23.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0461  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  3115
           log Kow used: 1.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2808.2 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.29E-006  atm-m3/mole
       Group Method:   1.65E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.924E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.62  (KowWin est)
      Log Kaw used:  -4.029  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.649
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1473
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7566  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8363  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9957
       Biowin6 (MITI Non-Linear Model):   0.9699
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4092
     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):  5.89 Pa (0.0442 mm Hg)
      Log Koa (Koawin est  ): 5.649
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.09E-007 
           Octanol/air (Koa) model:  1.09E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.84E-005 
           Mackay model           :  4.07E-005 
           Octanol/air (Koa) model:  8.75E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  89.8429 E-12 cm3/molecule-sec
          Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.429 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.96E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  40.94
          Log Koc:  1.612 
    
     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 = 0.550 (BCF = 3.545)
           log Kow used: 1.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      314.6  hours   (13.11 days)
        Half-Life from Model Lake :       3534  hours   (147.3 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.14  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.92  percent
        Total to Air:                0.13  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.365           2.86         1000       
       Water     37              360          1000       
       Soil      62.5            720          1000       
       Sediment  0.0943          3.24e+003    0          
         Persistence Time: 384 hr
    
    
    
    
                        

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