ChemSpider 2D Image | 2-(4-Chloro-3-methylphenoxy)-N,N-diisopropylacetamide | C15H22ClNO2

2-(4-Chloro-3-methylphenoxy)-N,N-diisopropylacetamide

  • Molecular FormulaC15H22ClNO2
  • Average mass283.794 Da
  • Monoisotopic mass283.133911 Da
  • ChemSpider ID772070

More details:






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

2-(4-Chlor-3-methylphenoxy)-N,N-diisopropylacetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3-methylphenoxy)-N,N-diisopropylacetamide [ACD/IUPAC Name]
2-(4-Chloro-3-méthylphénoxy)-N,N-diisopropylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-chloro-3-methylphenoxy)-N,N-bis(1-methylethyl)- [ACD/Index Name]
2-(4-chloro-3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
2-(4-Chloro-3-methyl-phenoxy)-N,N-diisopropyl-acetamide
861440-76-8 [RN]

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

ZINC00455304 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 396.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.6±25.1 °C
Index of Refraction: 1.512
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 134.81
ACD/KOC (pH 5.5): 1164.31
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 134.81
ACD/KOC (pH 7.4): 1164.31
Polar Surface Area: 30 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 262.3±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-006  (Modified Grain method)
    Subcooled liquid VP: 6.33E-005 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):  9.271
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.666E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -6.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8267
   Biowin2 (Non-Linear Model)     :   0.9227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1782  (months      )
   Biowin4 (Primary Survey Model) :   3.4870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2117
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2381
 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):  0.00844 Pa (6.33E-005 mm Hg)
  Log Koa (Koawin est  ): 10.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000355 
       Octanol/air (Koa) model:  0.00841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3770 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4100
      Log Koc:  3.613 

 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 = 2.200 (BCF = 158.3)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.348E+005  hours   (9785 days)
    Half-Life from Model Lake : 2.562E+006  hours   (1.068E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0174          4.9          1000       
   Water     9.45            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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