ChemSpider 2D Image | 1-(Adamantan-1-ylmethyl)-2-pyrrolidinone | C15H23NO

1-(Adamantan-1-ylmethyl)-2-pyrrolidinone

  • Molecular FormulaC15H23NO
  • Average mass233.349 Da
  • Monoisotopic mass233.177963 Da
  • ChemSpider ID4094914

More details:

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

1-(Adamantan-1-ylmethyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(Adamantan-1-ylmethyl)-2-pyrrolidinone [ACD/IUPAC Name]
1-(Adamantan-1-ylméthyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(Adamantan-1-ylmethyl)pyrrolidin-2-one
1-[(adamantan-1-yl)methyl]pyrrolidin-2-one
2-Pyrrolidinone, 1-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)- [ACD/Index Name]
696649-98-6 [RN]
Pyrrolidin-2-one, 1-(adamantan-1-yl)methyl-
1-(1-Adamantylmethyl)-2-pyrrolidinone
1-(1-adamantylmethyl)pyrrolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_010084 [DBID]
ZERO/005177 [DBID]
ZINC04342835 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 374.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 153.5±9.9 °C
Index of Refraction: 1.570
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.41
ACD/KOC (pH 5.5): 1048.21
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.41
ACD/KOC (pH 7.4): 1048.21
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 204.1±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  32.92
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -5.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4764
   Biowin6 (MITI Non-Linear Model):   0.3194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0018
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 9.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.000368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.0286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4521 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8642
      Log Koc:  3.937 

 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 = 1.958 (BCF = 90.74)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.944E+004  hours   (810.2 days)
    Half-Life from Model Lake : 2.123E+005  hours   (8844 days)

 Removal In Wastewater Treatment:
    Total removal:              11.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.138           5.65         1000       
   Water     15.5            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.998           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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