ChemSpider 2D Image | 1-(Adamantan-1-ylcarbonyl)proline | C16H23NO3

1-(Adamantan-1-ylcarbonyl)proline

  • Molecular FormulaC16H23NO3
  • Average mass277.359 Da
  • Monoisotopic mass277.167786 Da
  • ChemSpider ID2376732

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

1-(1-adamantylcarbonyl)pyrrolidine-2-carboxylic acid
1-(Adamantan-1-ylcarbonyl)prolin [German] [ACD/IUPAC Name]
1-(Adamantan-1-ylcarbonyl)proline [ACD/IUPAC Name]
1-(Adamantan-1-ylcarbonyl)proline [French] [ACD/IUPAC Name]
1-(Adamantane-1-carbonyl)pyrrolidine-2-carboxylic acid
35084-48-1 [RN]
Proline, 1-(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)- [ACD/Index Name]
1-((3r,5r,7r)-adamantane-1-carbonyl)pyrrolidine-2-carboxylic acid
1-(1-adamantylcarbonyl)proline
1-(Adamantane-1-carbonyl)-pyrrolidine-2-carboxylic
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00927858 [DBID]
MFCD01837326 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 482.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±6.0 kJ/mol
    Flash Point: 245.5±26.8 °C
    Index of Refraction: 1.598
    Molar Refractivity: 72.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.71
    ACD/LogD (pH 7.4): -1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 213.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-007  (Modified Grain method)
    Subcooled liquid VP: 3.56E-006 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):  41.08
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  842.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.328E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -9.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7144
   Biowin2 (Non-Linear Model)     :   0.6640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8851  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4897
   Biowin6 (MITI Non-Linear Model):   0.1898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8016
 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):  0.000475 Pa (3.56E-006 mm Hg)
  Log Koa (Koawin est  ): 12.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  0.989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5498 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  798.5
      Log Koc:  2.902 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+008  hours   (5.957E+006 days)
    Half-Life from Model Lake :  1.56E+009  hours   (6.499E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       6.74e-005       4.79         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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