ChemSpider 2D Image | N-(4-{[(4-Isopropylphenoxy)acetyl]amino}phenyl)-N-methylacetamide | C20H24N2O3

N-(4-{[(4-Isopropylphenoxy)acetyl]amino}phenyl)-N-methylacetamide

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID1553415

More details:






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

Acetamide, N-methyl-N-[4-[[2-[4-(1-methylethyl)phenoxy]acetyl]amino]phenyl]- [ACD/Index Name]
N-(4-{[(4-Isopropylphenoxy)acetyl]amino}phenyl)-N-methylacetamid [German] [ACD/IUPAC Name]
N-(4-{[(4-Isopropylphenoxy)acetyl]amino}phenyl)-N-methylacetamide [ACD/IUPAC Name]
N-(4-{[2-(4-Isopropylphénoxy)acétyl]amino}phényl)-N-méthylacétamide [French] [ACD/IUPAC Name]
2-(4-ISOPROPYLPHENOXY)-N-[4-(N-METHYLACETAMIDO)PHENYL]ACETAMIDE
446848-49-3 [RN]
AC1M11W0
acetamide, N-[4-(acetylmethylamino)phenyl]-2-[4-(1-methylethyl)phenoxy]-
AGN-PC-0KBOS1
AKOS000496297
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11787716 [DBID]
ZINC02546159 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 555.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.9±28.7 °C
Index of Refraction: 1.599
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.31
ACD/KOC (pH 5.5): 1008.56
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.31
ACD/KOC (pH 7.4): 1008.61
Polar Surface Area: 59 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 292.6±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-011  (Modified Grain method)
    Subcooled liquid VP: 8.29E-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):  12.63
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.288E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -9.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1924
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2055  (months      )
   Biowin4 (Primary Survey Model) :   3.7760  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2549
   Biowin6 (MITI Non-Linear Model):   0.0775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2588
 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):  1.11E-006 Pa (8.29E-009 mm Hg)
  Log Koa (Koawin est  ): 12.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  0.728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5799 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5814
      Log Koc:  3.765 

 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 = 1.778 (BCF = 59.98)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.885E+007  hours   (3.285E+006 days)
    Half-Life from Model Lake : 8.602E+008  hours   (3.584E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00984         6.48         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.433           1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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