ChemSpider 2D Image | (4R)-4-methyl-L-proline | C6H11NO2

(4R)-4-methyl-L-proline

  • Molecular FormulaC6H11NO2
  • Average mass129.157 Da
  • Monoisotopic mass129.078979 Da
  • ChemSpider ID10263235
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,4R)-4-Methyl-2-pyrrolidiniumcarboxylat [German] [ACD/IUPAC Name]
(2S,4R)-4-Methyl-2-pyrrolidiniumcarboxylate [ACD/IUPAC Name]
(2S,4R)-4-Méthyl-2-pyrrolidiniumcarboxylate [French] [ACD/IUPAC Name]
(4R)-4-methyl-L-proline
L-Proline, 4-methyl-, (4R)- [ACD/Index Name]
(2S,4R)-4-Methylpyrrolidine-2-carboxylic acid
(4R)?-4-?methyl-?L-?Proline
13532-73-5 [RN]
23009-50-9 [RN]
4-methyl-proline
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 250.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 53.7±6.0 kJ/mol
Flash Point: 105.1±25.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -2.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 57 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-009  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  2.359e+004
       log Kow used: -1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61525 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.73  (KowWin est)
  Log Kaw used:  -6.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9126
   Biowin2 (Non-Linear Model)     :   0.9492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3028  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0902  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6071
   Biowin6 (MITI Non-Linear Model):   0.4702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9594
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 5.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  4.39E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  3.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9598 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.183
      Log Koc:  0.856 

 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: -1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.609E+005  hours   (1.087E+004 days)
    Half-Life from Model Lake : 2.847E+006  hours   (1.186E+005 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       0.126           3.06         1000       
   Water     36.3            208          1000       
   Soil      63.5            416          1000       
   Sediment  0.0629          1.87e+003    0          
     Persistence Time: 341 hr




                    

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