ChemSpider 2D Image | 1-(Adamantan-1-ylcarbonyl)-4-phenyl-2-pyrrolidinone | C21H25NO2

1-(Adamantan-1-ylcarbonyl)-4-phenyl-2-pyrrolidinone

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID2143645

More details:

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

1-(Adamantan-1-ylcarbonyl)-4-phenyl-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(Adamantan-1-ylcarbonyl)-4-phenyl-2-pyrrolidinone [ACD/IUPAC Name]
1-(Adamantan-1-ylcarbonyl)-4-phényl-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 4-phenyl-1-(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)- [ACD/Index Name]
1-(1-adamantylcarbonyl)-4-phenyl-2-pyrrolidinone
1-(adamantane-1-carbonyl)-4-phenylpyrrolidin-2-one
1-(adamantanylcarbonyl)-4-phenylpyrrolidin-2-one
352554-75-7 [RN]
AC1MFAGN
AGN-PC-0KM99O
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/37093008 [DBID]
BIM-0033746.P001 [DBID]
CBMicro_033858 [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: 492.4±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 216.4±18.0 °C
    Index of Refraction: 1.614
    Molar Refractivity: 91.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1793.78
    ACD/KOC (pH 5.5): 7424.13
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1793.78
    ACD/KOC (pH 7.4): 7424.13
    Polar Surface Area: 37 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 262.0±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-010  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  2.98
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.783E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -6.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5924
   Biowin2 (Non-Linear Model)     :   0.2827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2195  (months      )
   Biowin4 (Primary Survey Model) :   3.1640  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0440
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6802
 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):  6.36E-006 Pa (4.77E-008 mm Hg)
  Log Koa (Koawin est  ): 10.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.463 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6584 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.147E+005
      Log Koc:  5.059 

 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 = 2.435 (BCF = 272.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.61E+005  hours   (6709 days)
    Half-Life from Model Lake : 1.757E+006  hours   (7.319E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.0824          4.45         1000       
   Water     11.8            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  4.19            1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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