ChemSpider 2D Image | L-Pyroglutaminol | C5H9NO2

L-Pyroglutaminol

  • Molecular FormulaC5H9NO2
  • Average mass115.131 Da
  • Monoisotopic mass115.063332 Da
  • ChemSpider ID558654

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone
(5S)-(+)-5-(Hydroxymethyl)pyrrolidin-2-one
(5S)-5-(Hydroxymethyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
(5S)-5-(Hydroxymethyl)-2-pyrrolidinone [ACD/IUPAC Name]
(5S)-5-(Hydroxyméthyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
(5S)-5-(Hydroxymethyl)pyrrolidin-2-on
(5S)-5-(hydroxymethyl)pyrrolidin-2-one
(S)-5-(Hydroxymethyl)-2-pyrrolidinone
17342-08-4 [RN]
2-Pyrrolidinone, 5-(hydroxymethyl)-, (5S)- [ACD/Index Name]
More...

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

MFCD00077792 [DBID]
366366_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC04202249 [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: 346.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.3±6.0 kJ/mol
Flash Point: 163.0±20.4 °C
Index of Refraction: 1.476
Molar Refractivity: 28.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.49
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.78
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.78
Polar Surface Area: 49 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 99.8±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) =  -1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-005  (Modified Grain method)
    Subcooled liquid VP: 7.85E-005 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):  1e+006
       log Kow used: -1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.36  (KowWin est)
  Log Kaw used:  -10.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0616
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0505  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0165  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7587
   Biowin6 (MITI Non-Linear Model):   0.8659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2264
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0105 Pa (7.85E-005 mm Hg)
  Log Koa (Koawin est  ): 9.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.000376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.0292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7813 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.596
      Log Koc:  0.203 

 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: -1.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     9E+008  hours   (3.75E+007 days)
    Half-Life from Model Lake : 9.818E+009  hours   (4.091E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.66e-005       12.4         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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