ChemSpider 2D Image | N-(4-Chloro-3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}phenyl)propanamide | C21H25ClN2O3

N-(4-Chloro-3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}phenyl)propanamide

  • Molecular FormulaC21H25ClN2O3
  • Average mass388.888 Da
  • Monoisotopic mass388.155365 Da
  • ChemSpider ID1079588

More details:

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

N-(4-Chlor-3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}phenyl)propanamid [German] [ACD/IUPAC Name]
N-(4-Chloro-3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}phenyl)propanamide [ACD/IUPAC Name]
N-(4-Chloro-3-{[2-(2-isopropyl-5-méthylphénoxy)acétyl]amino}phényl)propanamide [French] [ACD/IUPAC Name]
N-[4-chloro-3-({[5-methyl-2-(propan-2-yl)phenoxy]acetyl}amino)phenyl]propanamide
Propanamide, N-[4-chloro-3-[[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]amino]phenyl]- [ACD/Index Name]
674339-01-6 [RN]
N-(4-CHLORO-3-{2-[5-METHYL-2-(PROPAN-2-YL)PHENOXY]ACETAMIDO}PHENYL)PROPANAMIDE
N-[4-chloro-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]phenyl]propanamide
N-{4-CHLORO-3-[2-(2-ISOPROPYL-5-METHYLPHENOXY)ACETAMIDO]PHENYL}PROPANAMIDE
N-{4-Chloro-3-[2-(2-isopropyl-5-methyl-phenoxy)-acetylamino]-phenyl}-propionamide

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

ZINC01108323 [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: 622.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.4±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1143.52
    ACD/KOC (pH 5.5): 5378.85
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1143.50
    ACD/KOC (pH 7.4): 5378.78
    Polar Surface Area: 67 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 318.8±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-013  (Modified Grain method)
    Subcooled liquid VP: 1.24E-010 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):  0.5041
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.898E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -10.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0415
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8169  (months      )
   Biowin4 (Primary Survey Model) :   3.4722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1909
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7364
 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):  1.65E-008 Pa (1.24E-010 mm Hg)
  Log Koa (Koawin est  ): 15.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  181 
       Octanol/air (Koa) model:  268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5554 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.422E+004
      Log Koc:  4.384 

 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 = 2.773 (BCF = 593.3)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+009  hours   (6.636E+007 days)
    Half-Life from Model Lake : 1.737E+010  hours   (7.239E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0232          2.6          1000       
   Water     9.12            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  9.21            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


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