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ChemSpider 2D Image | L-Proline | C5H9NO2

L-Proline

  • Molecular FormulaC5H9NO2
  • Average mass115.131 Da
  • Monoisotopic mass115.063332 Da
  • ChemSpider ID128566
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

L-Proline [ACD/Index Name] [ACD/IUPAC Name]
(-)-(S)-proline
(−)-(S)-proline
(−)-2-pyrrolidinecarboxylic acid
(-)-2-Pyrrolidinecarboxylic acid
(−)-proline
(-)-Proline
(2S)-2-Pyrrolidincarbonsäure [German]
(2S)-2-Pyrrolidinecarboxylic acid
(2S)-proline
More...

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

3318 [DBID]
6169 [DBID]
9DLQ4CIU6V [DBID]
MFCD00064318 [DBID]
TW3584000 [DBID]
608998_ALDRICH [DBID]
81709_FLUKA [DBID]
81710_FLUKA [DBID]
AI3-26710 [DBID]
AIDS018625 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 252.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 53.9±6.0 kJ/mol
Flash Point: 106.3±25.4 °C
Index of Refraction: 1.487
Molar Refractivity: 27.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -2.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 97.0±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) =  -2.15
    Log Kow (Exper. database match) =  -2.54
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-008  (Modified Grain method)
    MP  (exp database):  205 deg C
    Subcooled liquid VP: 3.76E-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):  1.313e+005
       log Kow used: -2.54 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.62e+005 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8117e+005 mg/L
    Wat Sol (Exper. database match) =  162000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.400E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.54  (exp database)
  Log Kaw used:  -7.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9193
   Biowin2 (Non-Linear Model)     :   0.9580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3338  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6557
   Biowin6 (MITI Non-Linear Model):   0.6530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8796
 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):  0.000501 Pa (3.76E-006 mm Hg)
  Log Koa (Koawin est  ): 4.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  9.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  7.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.8185 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.435
      Log Koc:  0.647 

 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: -2.54 (expkow database)

 Volatilization from Water:
    Henry LC:  1.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.272E+005  hours   (1.363E+004 days)
    Half-Life from Model Lake :  3.57E+006  hours   (1.487E+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       0.0631          3.1          1000       
   Water     35.4            208          1000       
   Soil      64.5            416          1000       
   Sediment  0.0612          1.87e+003    0          
     Persistence Time: 363 hr




                    

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