ChemSpider 2D Image | (3S,4S)-3-Amino-1-hydroxy-4-methyl-2-pyrrolidinone | C5H10N2O2

(3S,4S)-3-Amino-1-hydroxy-4-methyl-2-pyrrolidinone

  • Molecular FormulaC5H10N2O2
  • Average mass130.145 Da
  • Monoisotopic mass130.074234 Da
  • ChemSpider ID111692
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,4S)-3-Amino-1-hydroxy-4-methyl-2-pyrrolidinon [German] [ACD/IUPAC Name]
(3S,4S)-3-Amino-1-hydroxy-4-methyl-2-pyrrolidinone [ACD/IUPAC Name]
(3S,4S)-3-Amino-1-hydroxy-4-méthyl-2-pyrrolidinone [French] [ACD/IUPAC Name]
(3S,4S)-3-amino-1-hydroxy-4-methylpyrrolidin-2-one
2-Pyrrolidinone, 3-amino-1-hydroxy-4-methyl-, (3S,4S)- [ACD/Index Name]
(3S,4S)-3-Amino-1-hydroxy-4-methyl-pyrrolidin-2-one
132695-96-6 [RN]
2-PYRROLIDIN-1-YLNE,3-AMINO-1-HYDROXY-4-METHYL-,(3S-CIS)-
2-Pyrrolidinone, 3-amino,1-hydroxy-4-methyl-, (3S-cis)-
2-Pyrrolidinone, 3-amino-1-hydroxy-4-methyl-, (3S-cis)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L 687414 [DBID]
L-687414 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 253.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.1±6.0 kJ/mol
Flash Point: 107.3±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 32.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.91
ACD/LogD (pH 5.5): -3.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 100.8±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) =  -1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-005  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  7.385e+004
       log Kow used: -1.42 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.806E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.42  (KowWin est)
  Log Kaw used:  -11.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8394
   Biowin2 (Non-Linear Model)     :   0.9064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9360  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4033
   Biowin6 (MITI Non-Linear Model):   0.1796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8927
 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):  0.00809 Pa (6.07E-005 mm Hg)
  Log Koa (Koawin est  ): 10.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000371 
       Octanol/air (Koa) model:  0.00291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0132 
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  0.189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7897 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.25
      Log Koc:  1.758 

 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: -1.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.509E+009  hours   (3.545E+008 days)
    Half-Life from Model Lake : 9.282E+010  hours   (3.868E+009 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       1.88e-006       4.6          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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