ChemSpider 2D Image | (4-Chlorophenyl)acetaldehyde | C8H7ClO

(4-Chlorophenyl)acetaldehyde

  • Molecular FormulaC8H7ClO
  • Average mass154.594 Da
  • Monoisotopic mass154.018539 Da
  • ChemSpider ID9587389

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

(4-Chlorophenyl)acetaldehyde [ACD/IUPAC Name]
(4-CHLORO-PHENYL)-ACETALDEHYDE
(4-Chlorophényl)acétaldéhyde [French] [ACD/IUPAC Name]
(4-Chlorphenyl)acetaldehyd [German] [ACD/IUPAC Name]
4251-65-4 [RN]
Benzeneacetaldehyde, 4-chloro- [ACD/Index Name]
(4-chlorophenyl)-acetaldehyde
(4-chloro-phenyl)-acetaldehyde???ws200534???
[4251-65-4] [RN]
2-(4-Chlorophenyl)acetaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 235.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.3±3.0 kJ/mol
    Flash Point: 106.3±11.5 °C
    Index of Refraction: 1.534
    Molar Refractivity: 40.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.45
    ACD/KOC (pH 5.5): 420.08
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.45
    ACD/KOC (pH 7.4): 420.08
    Polar Surface Area: 17 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 131.5±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) =  2.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  232.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  19.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0693  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  983
           log Kow used: 2.19 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1248.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.06E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.434E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.19  (KowWin est)
      Log Kaw used:  -3.780  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.970
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8308
       Biowin2 (Non-Linear Model)     :   0.9986
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5984  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5875  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6470
       Biowin6 (MITI Non-Linear Model):   0.7197
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0529
     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):  8.75 Pa (0.0656 mm Hg)
      Log Koa (Koawin est  ): 5.970
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.43E-007 
           Octanol/air (Koa) model:  2.29E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.24E-005 
           Mackay model           :  2.74E-005 
           Octanol/air (Koa) model:  1.83E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  23.1315 E-12 cm3/molecule-sec
          Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.549 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.99E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  97.59
          Log Koc:  1.989 
    
     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 = 0.984 (BCF = 9.628)
           log Kow used: 2.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      180.6  hours   (7.524 days)
        Half-Life from Model Lake :       2074  hours   (86.42 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.69  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.36  percent
        Total to Air:                0.23  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.589           11.1         1000       
       Water     27.5            900          1000       
       Soil      71.8            1.8e+003     1000       
       Sediment  0.136           8.1e+003     0          
         Persistence Time: 840 hr
    
    
    
    
                        

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