ChemSpider 2D Image | N-Cyclopentyl-2-[4-(2-phenyl-2-propanyl)phenoxy]acetamide | C22H27NO2

N-Cyclopentyl-2-[4-(2-phenyl-2-propanyl)phenoxy]acetamide

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID637084

More details:






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

Acetamide, N-cyclopentyl-2-[4-(1-methyl-1-phenylethyl)phenoxy]- [ACD/Index Name]
N-Cyclopentyl-2-[4-(2-phenyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-2-[4-(2-phenyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-Cyclopentyl-2-[4-(2-phényl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
N-Cyclopentyl-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
347365-76-8 [RN]
AC1LE2Y2
AGN-PC-0JVKDV
CHEMBL1823949
CQXWQELSLNCUNV-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15033766 [DBID]
ChemDiv3_003135 [DBID]
EU-0043757 [DBID]
ZINC00141234 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 532.2±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.7±27.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 101.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3102.22
    ACD/KOC (pH 5.5): 10988.39
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3102.22
    ACD/KOC (pH 7.4): 10988.39
    Polar Surface Area: 38 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 45.5±5.0 dyne/cm
    Molar Volume: 306.0±5.0 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) =  5.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  487.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.75  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.74E-010  (Modified Grain method)
        Subcooled liquid VP: 5.68E-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):  0.1728
           log Kow used: 5.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.41409 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.62E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.732E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.42  (KowWin est)
      Log Kaw used:  -8.179  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.599
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8731
       Biowin2 (Non-Linear Model)     :   0.9620
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1510  (months      )
       Biowin4 (Primary Survey Model) :   3.4949  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3132
       Biowin6 (MITI Non-Linear Model):   0.0960
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1025
     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):  7.57E-006 Pa (5.68E-008 mm Hg)
      Log Koa (Koawin est  ): 13.599
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.396 
           Octanol/air (Koa) model:  9.75 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.935 
           Mackay model           :  0.969 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  51.5199 E-12 cm3/molecule-sec
          Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.491 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.705E+004
          Log Koc:  4.756 
    
     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 = 3.475 (BCF = 2982)
           log Kow used: 5.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.639E+006  hours   (2.766E+005 days)
        Half-Life from Model Lake : 7.243E+007  hours   (3.018E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              87.19  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    86.45  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       0.00999         4.98         1000       
       Water     4.58            1.44e+003    1000       
       Soil      61.8            2.88e+003    1000       
       Sediment  33.6            1.3e+004     0          
         Persistence Time: 3.9e+003 hr
    
    
    
    
                        

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