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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