ChemSpider 2D Image | PYR | C15H14N2O2

PYR

  • Molecular FormulaC15H14N2O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323486

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-N-2-Naphthalenyl-5-oxo-2-pyrrolidinecarboxamide
(S)-N-(Naphthalen-2-yl)-5-oxopyrrolidine-2-carboxamide
244-809-9 [EINECS]
2-Pyrrolidinecarboxamide, N-2-naphthalenyl-5-oxo-, (2S)- [ACD/Index Name]
5-oxo-L-proline 2-naphthylamide
L-Pyroglutamic acid 2-naphthylamide
L-Pyroglutamic acid β-naphthylamide
L-Pyrrolidonyl-β-naphthylamide
MFCD00055911 [MDL number]
N1-(2-Naphthyl)-L-pyroglutamic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00391924 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-011  (Modified Grain method)
    Subcooled liquid VP: 8.56E-009 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):  2828
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.927E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -9.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0468
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8917  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3183
   Biowin6 (MITI Non-Linear Model):   0.1348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1683
 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):  1.14E-006 Pa (8.56E-009 mm Hg)
  Log Koa (Koawin est  ): 10.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  0.0181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.3873 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6018
      Log Koc:  3.779 

 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 = 0.110 (BCF = 1.289)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.51E+008  hours   (1.046E+007 days)
    Half-Life from Model Lake : 2.738E+009  hours   (1.141E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00682         1.63         1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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