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Search term: MF = 'C_{25}H_{35}NO'
ChemSpider 2D Image | N-[1-(Adamantan-1-yl)ethyl]-2-cyclopentyl-2-phenylacetamide | C25H35NO

N-[1-(Adamantan-1-yl)ethyl]-2-cyclopentyl-2-phenylacetamide

  • Molecular FormulaC25H35NO
  • Average mass365.552 Da
  • Monoisotopic mass365.271851 Da
  • ChemSpider ID3010124

More details:

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

Benzeneacetamide, α-cyclopentyl-N-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)ethyl]-2-cyclopentyl-2-phenylacetamid [German] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)ethyl]-2-cyclopentyl-2-phenylacetamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)éthyl]-2-cyclopentyl-2-phénylacétamide [French] [ACD/IUPAC Name]
2-cyclopentyl-2-phenyl-N-[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]acetamide
671762-39-3 [RN]
N-(1-Adamantan-1-yl-ethyl)-2-cyclopentyl-2-phenyl-acetamide
N-[1-(1-adamantyl)ethyl]-2-cyclopentyl-2-phenylacetamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 535.8±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 329.0±9.2 °C
    Index of Refraction: 1.577
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 6.02
    ACD/BCF (pH 5.5): 22228.15
    ACD/KOC (pH 5.5): 44988.25
    ACD/LogD (pH 7.4): 6.02
    ACD/BCF (pH 7.4): 22228.17
    ACD/KOC (pH 7.4): 44988.30
    Polar Surface Area: 29 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 331.5±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-010  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  0.003657
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.010E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -6.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7825
   Biowin2 (Non-Linear Model)     :   0.7617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0722  (months      )
   Biowin4 (Primary Survey Model) :   3.3087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0470
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6941
 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):  6.24E-006 Pa (4.68E-008 mm Hg)
  Log Koa (Koawin est  ): 13.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.481 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1180 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.658E+006
      Log Koc:  6.668 

 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 = 4.559 (BCF = 3.621e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.606E+005  hours   (6692 days)
    Half-Life from Model Lake : 1.752E+006  hours   (7.301E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0351          4.92         1000       
   Water     1.44            1.44e+003    1000       
   Soil      33.6            2.88e+003    1000       
   Sediment  64.9            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

    Click to predict properties on the Chemicalize site


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