ChemSpider 2D Image | Boc-Asp(OBzl)-CMK | C17H22ClNO5

Boc-Asp(OBzl)-CMK

  • Molecular FormulaC17H22ClNO5
  • Average mass355.813 Da
  • Monoisotopic mass355.118652 Da
  • ChemSpider ID5383763

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-5-Chloro-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-oxopentanoate de benzyle [French] [ACD/IUPAC Name]
172702-58-8 [RN]
Benzyl (3S)-5-chloro-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxopentanoate [ACD/IUPAC Name]
Benzyl-(3S)-5-chlor-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxopentanoat [German] [ACD/IUPAC Name]
Boc-Asp(OBzl)-CMK
Pentanoic acid, 5-chloro-3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-oxo-, phenylmethyl ester, (3S)- [ACD/Index Name]
(S)-Benzyl 3-((tert-butoxycarbonyl)amino)-5-chloro-4-oxopentanoate
(S)-benzyl 3-(tert-butoxycarbonylamino)-5-chloro-4-oxopentanoate
Benzyl (3S)-3-[(tert-butoxycarbonyl)amino]-5-chloro-4-oxopentanoate
benzyl (3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
More...

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

ZINC02567654 [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: 500.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.3±30.1 °C
    Index of Refraction: 1.517
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.93
    ACD/KOC (pH 5.5): 1345.07
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.77
    ACD/KOC (pH 7.4): 1343.77
    Polar Surface Area: 82 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 295.5±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-007  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  17.9
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  199.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.875E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -10.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6715
   Biowin2 (Non-Linear Model)     :   0.6932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1206  (months      )
   Biowin4 (Primary Survey Model) :   3.4856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1751
   Biowin6 (MITI Non-Linear Model):   0.0477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3517
 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):  0.000767 Pa (5.75E-006 mm Hg)
  Log Koa (Koawin est  ): 13.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00391 
       Octanol/air (Koa) model:  20.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3591 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  754.2
      Log Koc:  2.877 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.643E-002  L/mol-sec
  Kb Half-Life at pH 8:     142.149  days   
  Kb Half-Life at pH 7:       3.892  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.558 (BCF = 36.11)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.508E+009  hours   (1.878E+008 days)
    Half-Life from Model Lake : 4.918E+010  hours   (2.049E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.46e-006       10.5         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement