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ChemSpider 2D Image | L-(+)-Prolinol | C5H11NO

L-(+)-Prolinol

  • Molecular FormulaC5H11NO
  • Average mass101.147 Da
  • Monoisotopic mass101.084061 Da
  • ChemSpider ID555468

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-(+)-Prolinol
(2S)-2-Pyrrolidinemethanol
(2S)-2-Pyrrolidinylmethanol [ACD/IUPAC Name]
(2S)-2-Pyrrolidinylmethanol [German] [ACD/IUPAC Name]
(2S)-2-Pyrrolidinylméthanol [French] [ACD/IUPAC Name]
(2S)-prolinol
(2S)-pyrrolidin-2-ylmethanol
(S)-(+)-2-(Hydroxymethyl)Pyrrolidine
(S)-(+)-2-Pyrrolidinemethanol
(S)-(+)-Prolinol
More...

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

MFCD00005255 [DBID]
186511_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00064321 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 211.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.0±6.0 kJ/mol
Flash Point: 86.1±0.0 °C
Index of Refraction: 1.455
Molar Refractivity: 28.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -3.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 103.3±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0644  (Modified Grain method)
    Subcooled liquid VP: 0.0662 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: -0.35 (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 :   6.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.571E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -7.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0120
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8745  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7267
   Biowin6 (MITI Non-Linear Model):   0.7916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8515
 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):  8.83 Pa (0.0662 mm Hg)
  Log Koa (Koawin est  ): 7.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-007 
       Octanol/air (Koa) model:  4.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-005 
       Mackay model           :  2.72E-005 
       Octanol/air (Koa) model:  0.000342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2766 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.793
      Log Koc:  0.681 

 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: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.391E+005  hours   (3.913E+004 days)
    Half-Life from Model Lake : 1.025E+007  hours   (4.269E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0142          2.75         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 566 hr

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