ChemSpider 2D Image | 2-(2-Chloro-6-ethoxy-4-formylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide | C18H17Cl2NO4

2-(2-Chloro-6-ethoxy-4-formylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide

  • Molecular FormulaC18H17Cl2NO4
  • Average mass382.238 Da
  • Monoisotopic mass381.053467 Da
  • ChemSpider ID1086547

More details:

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

2-(2-Chlor-6-ethoxy-4-formylphenoxy)-N-(3-chlor-4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Chloro-6-ethoxy-4-formylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide [ACD/IUPAC Name]
2-(2-Chloro-6-éthoxy-4-formylphénoxy)-N-(3-chloro-4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-chloro-6-ethoxy-4-formylphenoxy)-N-(3-chloro-4-methylphenyl)- [ACD/Index Name]
2-(2-Chloro-6-ethoxy-4-formyl-phenoxy)-N-(3-chloro-4-methyl-phenyl)-acetamide
694463-65-5 [RN]
MFCD04212419 [MDL number]
N-(3-CHLORO-4-METHYLPHENYL)-2-(2-CHLORO-6-ETHOXY-4-FORMYLPHENOXY)ACETAMIDE
VS-07792

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

ZINC01118534 [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: 580.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.0±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 99.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1195.89
    ACD/KOC (pH 5.5): 5554.07
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1195.89
    ACD/KOC (pH 7.4): 5554.03
    Polar Surface Area: 65 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 283.3±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-011  (Modified Grain method)
    Subcooled liquid VP: 5.52E-009 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):  0.6401
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -12.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0140
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7183  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6976
   Biowin6 (MITI Non-Linear Model):   0.2918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9343
 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):  7.36E-007 Pa (5.52E-009 mm Hg)
  Log Koa (Koawin est  ): 16.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08 
       Octanol/air (Koa) model:  7.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8049 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  789.2
      Log Koc:  2.897 

 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 = 2.717 (BCF = 520.8)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.11E+010  hours   (2.129E+009 days)
    Half-Life from Model Lake : 5.575E+011  hours   (2.323E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       8.6e-006        5.73         1000       
   Water     3.64            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  4.78            3.89e+004    0          
     Persistence Time: 8.51e+003 hr

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