ChemSpider 2D Image | 2-(4-Chloro-3,5-dimethylphenoxy)-N,N-diethylacetamide | C14H20ClNO2

2-(4-Chloro-3,5-dimethylphenoxy)-N,N-diethylacetamide

  • Molecular FormulaC14H20ClNO2
  • Average mass269.767 Da
  • Monoisotopic mass269.118256 Da
  • ChemSpider ID707305

More details:






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

2-(4-Chlor-3,5-dimethylphenoxy)-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethylphenoxy)-N,N-diethylacetamide [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethyl-phenoxy)-N,N-diethyl-acetamide
2-(4-Chloro-3,5-diméthylphénoxy)-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-chloro-3,5-dimethylphenoxy)-N,N-diethyl- [ACD/Index Name]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD01985919

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

AG-690/15436832 [DBID]
BAS 01927495 [DBID]
MLS000525874 [DBID]
SMR000116348 [DBID]
TimTec1_006634 [DBID]
ZINC00318856 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.4±27.9 °C
Index of Refraction: 1.520
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 311.11
ACD/KOC (pH 5.5): 2118.53
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 311.11
ACD/KOC (pH 7.4): 2118.53
Polar Surface Area: 30 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 244.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-006  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  19.64
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.832E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8881
   Biowin2 (Non-Linear Model)     :   0.9629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1344  (months      )
   Biowin4 (Primary Survey Model) :   3.4387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4860
   Biowin6 (MITI Non-Linear Model):   0.2514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9716
 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):  0.0074 Pa (5.55E-005 mm Hg)
  Log Koa (Koawin est  ): 10.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000405 
       Octanol/air (Koa) model:  0.0069 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0144 
       Mackay model           :  0.0314 
       Octanol/air (Koa) model:  0.356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3282 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2722
      Log Koc:  3.435 

 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 = 1.978 (BCF = 95.02)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.656E+005  hours   (1.524E+004 days)
    Half-Life from Model Lake : 3.989E+006  hours   (1.662E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0114          3.65         1000       
   Water     9.82            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.804           1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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