ChemSpider 2D Image | 3-Chloro-4-[2-(2-methoxy-4-methylphenoxy)ethoxy]benzaldehyde | C17H17ClO4

3-Chloro-4-[2-(2-methoxy-4-methylphenoxy)ethoxy]benzaldehyde

  • Molecular FormulaC17H17ClO4
  • Average mass320.767 Da
  • Monoisotopic mass320.081543 Da
  • ChemSpider ID1659496

More details:

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

3-Chlor-4-[2-(2-methoxy-4-methylphenoxy)ethoxy]benzaldehyd [German] [ACD/IUPAC Name]
3-Chloro-4-[2-(2-methoxy-4-methylphenoxy)ethoxy]benzaldehyde [ACD/IUPAC Name]
3-Chloro-4-[2-(2-méthoxy-4-méthylphénoxy)éthoxy]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-chloro-4-[2-(2-methoxy-4-methylphenoxy)ethoxy]- [ACD/Index Name]

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

ZINC02866750 [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: 474.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 183.8±27.7 °C
Index of Refraction: 1.578
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 721.90
ACD/KOC (pH 5.5): 3869.90
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 721.90
ACD/KOC (pH 7.4): 3869.90
Polar Surface Area: 45 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 262.2±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-007  (Modified Grain method)
    Subcooled liquid VP: 4.02E-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):  2.052
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-010  atm-m3/mole
   Group Method:   3.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.600E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -8.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1474
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0568  (months      )
   Biowin4 (Primary Survey Model) :   3.5791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9511
   Biowin6 (MITI Non-Linear Model):   0.8408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1185
 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):  0.000536 Pa (4.02E-006 mm Hg)
  Log Koa (Koawin est  ): 12.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0056 
       Octanol/air (Koa) model:  0.518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.168 
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.4869 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6191
      Log Koc:  3.792 

 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 = 2.595 (BCF = 393.7)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3331  hours   (138.8 days)
    Half-Life from Model Lake : 3.649E+004  hours   (1520 days)

 Removal In Wastewater Treatment:
    Total removal:              44.20  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0759          3.11         1000       
   Water     12.3            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  7.26            1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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