ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-2-(2-isopropylphenoxy)acetamide | C19H22ClNO4

N-(4-Chloro-2,5-dimethoxyphenyl)-2-(2-isopropylphenoxy)acetamide

  • Molecular FormulaC19H22ClNO4
  • Average mass363.835 Da
  • Monoisotopic mass363.123749 Da
  • ChemSpider ID901376

More details:

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

Acetamide, N-(4-chloro-2,5-dimethoxyphenyl)-2-[2-(1-methylethyl)phenoxy]- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-2-(2-isopropylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-2-(2-isopropylphenoxy)acetamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-2-(2-isopropylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-(4-chloro-2,5-dimethoxyphenyl)-2-[2-(methylethyl)phenoxy]acetamide
N-(4-chloro-2,5-dimethoxyphenyl)-2-[2-(propan-2-yl)phenoxy]acetamide

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

EU-0036763 [DBID]
ZINC00729736 [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: 525.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.5±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2649.52
ACD/KOC (pH 5.5): 9815.14
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2649.27
ACD/KOC (pH 7.4): 9814.25
Polar Surface Area: 57 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 300.9±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-010  (Modified Grain method)
    Subcooled liquid VP: 3.47E-008 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):  0.6946
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -10.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0525
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8851  (months      )
   Biowin4 (Primary Survey Model) :   3.5257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4388
   Biowin6 (MITI Non-Linear Model):   0.1355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5463
 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):  4.63E-006 Pa (3.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6686 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.277E+004
      Log Koc:  4.106 

 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 = 2.786 (BCF = 611.1)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+009  hours   (4.883E+007 days)
    Half-Life from Model Lake : 1.278E+010  hours   (5.327E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000152        3.74         1000       
   Water     7.62            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.06            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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