ChemSpider 2D Image | Z-D-Prolinol | C13H17NO3

Z-D-Prolinol

  • Molecular FormulaC13H17NO3
  • Average mass235.279 Da
  • Monoisotopic mass235.120850 Da
  • ChemSpider ID4473593

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-(Hydroxyméthyl)-1-pyrrolidinecarboxylate de benzyle [French] [ACD/IUPAC Name]
(R)-2-Hydroxymethylpyrrolidine-1-carboxylic acid benzyl ester
1-Pyrrolidinecarboxylic acid, 2-(hydroxymethyl)-, phenylmethyl ester, (2R)- [ACD/Index Name]
72597-18-3 [RN]
Benzyl (2R)-2-(hydroxymethyl)-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
Benzyl-(2R)-2-(hydroxymethyl)-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
MFCD02683223 [MDL number]
N-Cbz-D-Prolinol
Z-D-Prolinol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

673102_ALDRICH [DBID]
CCRIS 4693 [DBID]
ghl.PDMitscherleg0.192 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 382.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 184.8±23.2 °C
    Index of Refraction: 1.561
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 15.04
    ACD/KOC (pH 5.5): 242.29
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 15.04
    ACD/KOC (pH 7.4): 242.29
    Polar Surface Area: 50 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 196.7±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-007  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  685.2
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4704.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -10.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0019
   Biowin2 (Non-Linear Model)     :   0.9732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8145  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8362  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2363
   Biowin6 (MITI Non-Linear Model):   0.2046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4079
 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):  0.0005 Pa (3.75E-006 mm Hg)
  Log Koa (Koawin est  ): 12.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6003 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.414 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    :  177.3
      Log Koc:  2.249 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.009E-016  L/mol-sec
  Kb Half-Life at pH 8: 1.093E+014  years  
  Kb Half-Life at pH 7: 1.093E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.110 (BCF = 1.287)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.546E+009  hours   (6.441E+007 days)
    Half-Life from Model Lake : 1.686E+010  hours   (7.026E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       1.41e-005       6.83         1000       
   Water     23.9            360          1000       
   Soil      76              720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 698 hr

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