ChemSpider 2D Image | 4-(2-Chlorophenoxy)benzaldehyde | C13H9ClO2

4-(2-Chlorophenoxy)benzaldehyde

  • Molecular FormulaC13H9ClO2
  • Average mass232.662 Da
  • Monoisotopic mass232.029114 Da
  • ChemSpider ID8665176

More details:

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

158771-11-0 [RN]
4-(2-Chlorophenoxy)benzaldehyde [ACD/IUPAC Name]
4-(2-Chlorophénoxy)benzaldéhyde [French] [ACD/IUPAC Name]
4-(2-Chlorphenoxy)benzaldehyd [German] [ACD/IUPAC Name]
Benzaldehyde, 4-(2-chlorophenoxy)- [ACD/Index Name]
[158771-11-0] [RN]
4-(2-Chlorophenoxy)-benzaldehyde
4-(2-Chloro-phenoxy)-benzaldehyde
Benzaldehyde,4-(2-chlorophenoxy)-

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

MFCD07365210 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 332.4±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 137.3±22.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 943.59
    ACD/KOC (pH 5.5): 4687.58
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 943.59
    ACD/KOC (pH 7.4): 4687.58
    Polar Surface Area: 26 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 183.6±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000201 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):  26.24
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-007  atm-m3/mole
   Group Method:   1.25E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.095E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -5.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8709
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6985
   Biowin6 (MITI Non-Linear Model):   0.6496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0290
 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):  0.0268 Pa (0.000201 mm Hg)
  Log Koa (Koawin est  ): 8.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.000102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00403 
       Mackay model           :  0.00888 
       Octanol/air (Koa) model:  0.00812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5421 E-12 cm3/molecule-sec
      Half-Life =     0.547 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.5
      Log Koc:  2.924 

 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 = 2.050 (BCF = 112.2)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        716  hours   (29.83 days)
    Half-Life from Model Lake :       7939  hours   (330.8 days)

 Removal In Wastewater Treatment:
    Total removal:              14.78  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.52  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.473           13.1         1000       
   Water     17.6            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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