ChemSpider 2D Image | Z-HYP-OH | C13H15NO5

Z-HYP-OH

  • Molecular FormulaC13H15NO5
  • Average mass265.262 Da
  • Monoisotopic mass265.095032 Da
  • ChemSpider ID347020

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R)-1-[(Benzyloxy)carbonyl]-4-hydroxy-L-prolin [German] [ACD/IUPAC Name]
(4R)-1-[(Benzyloxy)carbonyl]-4-hydroxy-L-proline [ACD/IUPAC Name]
(4R)-1-[(Benzyloxy)carbonyl]-4-hydroxy-L-proline [French] [ACD/IUPAC Name]
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(phenylmethyl) ester, (2S,4R)- [ACD/Index Name]
13504-85-3 [RN]
236-831-2 [EINECS]
MFCD00037329 [MDL number]
N-CBZ-Hydroxy-L-proline
Z-HYP-OH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

90295 [DBID]
96310_FLUKA [DBID]
NCI60_032609 [DBID]
NSC690765 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 486.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 248.3±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.35
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 187.3±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-009  (Modified Grain method)
    Subcooled liquid VP: 5.19E-008 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):  1.526e+004
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7567e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.660E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -14.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0603
   Biowin2 (Non-Linear Model)     :   0.9784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1128  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2715
   Biowin6 (MITI Non-Linear Model):   0.1319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7282
 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):  6.92E-006 Pa (5.19E-008 mm Hg)
  Log Koa (Koawin est  ): 15.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  360 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2717 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.821E-018  L/mol-sec
  Kb Half-Life at pH 8: 7.786E+015  years  
  Kb Half-Life at pH 7: 7.786E+016  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+013  hours   (6.122E+011 days)
    Half-Life from Model Lake : 1.603E+014  hours   (6.679E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.17e-008       7.49         1000       
   Water     37.1            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr

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