ChemSpider 2D Image | (S)-4-Hydroxy-2-pyrrolidinone | C4H7NO2

(S)-4-Hydroxy-2-pyrrolidinone

  • Molecular FormulaC4H7NO2
  • Average mass101.104 Da
  • Monoisotopic mass101.047676 Da
  • ChemSpider ID136628
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4S)-4-Hydroxy-2-pyrrolidinon [German] [ACD/IUPAC Name]
(4S)-4-Hydroxy-2-pyrrolidinone [ACD/IUPAC Name]
(4S)-4-Hydroxy-2-pyrrolidinone [French] [ACD/IUPAC Name]
(4S)-4-hydroxypyrrolidin-2-one
(S)-(-)-4-hydroxy-2-pyrrolidinone
(S)-4-Hydroxy-2-pyrrolidinone
(S)-4-Hydroxy-pyrrolidine-2-one
(S)-β-Hydroxy-γ-butyrolactam
2-Pyrrolidinone, 4-hydroxy-, (4S)- [ACD/Index Name]
68108-18-9 [RN]
More...

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

1524193 [DBID]
479179_ALDRICH [DBID]
76557_FLUKA [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 363.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.6±6.0 kJ/mol
Flash Point: 173.7±25.9 °C
Index of Refraction: 1.513
Molar Refractivity: 23.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.55
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.99
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.99
Polar Surface Area: 49 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 78.2±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) =  -1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000274 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: -1.86 (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 :   5.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.86  (KowWin est)
  Log Kaw used:  -10.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0683
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0815  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0367  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7510
   Biowin6 (MITI Non-Linear Model):   0.8630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2004
 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):  0.0365 Pa (0.000274 mm Hg)
  Log Koa (Koawin est  ): 8.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-005 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00296 
       Mackay model           :  0.00653 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0518 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+009  hours   (4.664E+007 days)
    Half-Life from Model Lake : 1.221E+010  hours   (5.087E+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       1.24e-005       8.54         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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