ChemSpider 2D Image | 2-[(2,4-Dichlorobenzyl)oxy]-4-(diethylamino)benzaldehyde | C18H19Cl2NO2

2-[(2,4-Dichlorobenzyl)oxy]-4-(diethylamino)benzaldehyde

  • Molecular FormulaC18H19Cl2NO2
  • Average mass352.255 Da
  • Monoisotopic mass351.079285 Da
  • ChemSpider ID869818

More details:

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

2-[(2,4-Dichlorbenzyl)oxy]-4-(diethylamino)benzaldehyd [German] [ACD/IUPAC Name]
2-[(2,4-Dichlorobenzyl)oxy]-4-(diethylamino)benzaldehyde [ACD/IUPAC Name]
2-[(2,4-Dichlorobenzyl)oxy]-4-(diéthylamino)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)- [ACD/Index Name]
2-(2,4-Dichloro-benzyloxy)-4-diethylamino-benzaldehyde
2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)benzaldehyde
346640-02-6 [RN]
AC1LJU4E
AGN-PC-0JZ9WX
BBL023986
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-879/12976008 [DBID]
ZINC00665467 [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: 489.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.8±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.79
    ACD/LogD (pH 5.5): 5.52
    ACD/BCF (pH 5.5): 9277.49
    ACD/KOC (pH 5.5): 24056.49
    ACD/LogD (pH 7.4): 5.52
    ACD/BCF (pH 7.4): 9295.66
    ACD/KOC (pH 7.4): 24103.58
    Polar Surface Area: 30 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 280.7±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-008  (Modified Grain method)
    Subcooled liquid VP: 1.5E-006 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):  0.05001
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.921E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -7.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4263
   Biowin2 (Non-Linear Model)     :   0.7652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7169  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9946  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2916
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4298
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 13.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  5.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.2824 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4447
      Log Koc:  3.648 

 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 = 3.880 (BCF = 7581)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+006  hours   (4.639E+004 days)
    Half-Life from Model Lake : 1.215E+007  hours   (5.061E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00135         1.07         1000       
   Water     1.36            4.32e+003    1000       
   Soil      58.4            8.64e+003    1000       
   Sediment  40.3            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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