ChemSpider 2D Image | Boc-Asp(OBzl)-Onp | C22H24N2O8

Boc-Asp(OBzl)-Onp

  • Molecular FormulaC22H24N2O8
  • Average mass444.435 Da
  • Monoisotopic mass444.153259 Da
  • ChemSpider ID9038459

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

26048-69-1 [RN]
4-Benzyl 1-(4-nitrophenyl) N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-aspartate [ACD/IUPAC Name]
4-Benzyl-1-(4-nitrophenyl)-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-aspartat [German] [ACD/IUPAC Name]
Boc-Asp(OBzl)-Onp
L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1-(4-nitrophenyl) 4-(phenylmethyl) ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-aspartate de 4-benzyle et de 1-(4-nitrophényle) [French] [ACD/IUPAC Name]
(S)-4-Benzyl 2-(Boc-amino)-1-(4-nitrophenyl)succinate
[26048-69-1] [RN]
1-BENZYL 4-NITROPHENYL (3S)-3-[(TERT-BUTOXYCARBONYL)AMINO]BUTANEDIOATE
1-BENZYL 4-NITROPHENYL (3S)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}BUTANEDIOATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 609.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.6±31.5 °C
    Index of Refraction: 1.562
    Molar Refractivity: 112.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2023.03
    ACD/KOC (pH 5.5): 8091.53
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2020.45
    ACD/KOC (pH 7.4): 8081.22
    Polar Surface Area: 137 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 347.9±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.2795
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.310E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -12.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6030
   Biowin2 (Non-Linear Model)     :   0.9687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0910  (months      )
   Biowin4 (Primary Survey Model) :   3.6011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0678
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3951
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 16.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  1.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6967 E-12 cm3/molecule-sec
      Half-Life =     0.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.647E+004
      Log Koc:  4.217 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.516E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.776  days   
  Kb Half-Life at pH 7:      17.763  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.340 (BCF = 218.9)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.438E+011  hours   (1.433E+010 days)
    Half-Life from Model Lake : 3.751E+012  hours   (1.563E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       1.15e-006       16.4         1000       
   Water     8.55            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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