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ChemSpider 2D Image | Z-DL-Met-OH | C13H17NO4S

Z-DL-Met-OH

  • Molecular FormulaC13H17NO4S
  • Average mass283.343 Da
  • Monoisotopic mass283.087830 Da
  • ChemSpider ID88282

More details:

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

4434-61-1 [RN]
Methionine, N-[(phenylmethoxy)carbonyl]- [ACD/Index Name]
N-[(Benzyloxy)carbonyl]methionin [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]methionine [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]méthionine [French] [ACD/IUPAC Name]
N-benzyloxycarbonyl-DL-methionine
Z-DL-methionine
Z-DL-Met-OH
(1,3,5-trimethyl-4-pyrazolyl)methanol
(1,3,5-Trimethylpyrazol-4-yl)methanol
More...

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

4698688 [DBID]
MFCD00065123 [DBID]
96912_FLUKA [DBID]
AI3-62473 [DBID]
AN-329/41189537 [DBID]
MFCD00026043 [DBID]
MFCD00065124 [DBID]
MLS000549540 [DBID]
NCIOpen2_005687 [DBID]
NSC88497 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 259.0±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.03
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 226.1±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-007  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  884.7
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.133E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -12.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8930
   Biowin2 (Non-Linear Model)     :   0.9196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9129  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0230  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0408
   Biowin6 (MITI Non-Linear Model):   0.0549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  0.000544 Pa (4.08E-006 mm Hg)
  Log Koa (Koawin est  ): 14.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00551 
       Octanol/air (Koa) model:  24.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1053 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  378.3
      Log Koc:  2.578 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.028E+010  hours   (2.095E+009 days)
    Half-Life from Model Lake : 5.485E+011  hours   (2.286E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       4.75e-007       6.56         1000       
   Water     23.8            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.0767          3.24e+003    0          
     Persistence Time: 699 hr

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