ChemSpider 2D Image | MFCD02668181 | C17H27N3O6

MFCD02668181

  • Molecular FormulaC17H27N3O6
  • Average mass369.413 Da
  • Monoisotopic mass369.189972 Da
  • ChemSpider ID3315074

More details:

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

Histidine, N,1-bis[(1,1-dimethylethoxy)carbonyl]-, methyl ester [ACD/Index Name]
Methyl N,1-bis{[(2-methyl-2-propanyl)oxy]carbonyl}histidinate [ACD/IUPAC Name]
Methyl-N,1-bis{[(2-methyl-2-propanyl)oxy]carbonyl}histidinat [German] [ACD/IUPAC Name]
MFCD02668181
N,1-Bis{[(2-méthyl-2-propanyl)oxy]carbonyl}histidinate de méthyle [French] [ACD/IUPAC Name]
TERT-BUTYL 4-{2-[(TERT-BUTOXYCARBONYL)AMINO]-3-METHOXY-3-OXOPROPYL}-1H-IMIDAZOLE-1-CARBOXYLATE
165062-56-6 [RN]
17791-51-4 [RN]
MFCD03094049
t-Butyl 4-(2-((tert-butoxycarbonyl)amino)-3-methoxy-3-oxopropyl)-1H-imidazole-1-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.517
    Molar Refractivity: 94.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.35
    ACD/KOC (pH 5.5): 464.29
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.41
    ACD/KOC (pH 7.4): 465.08
    Polar Surface Area: 109 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 313.9±7.0 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-008  (Modified Grain method)
    Subcooled liquid VP: 9.17E-007 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):  21.3
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3311.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.964E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5122
   Biowin2 (Non-Linear Model)     :   0.4956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9772  (months      )
   Biowin4 (Primary Survey Model) :   3.3619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0385
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6960
 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):  0.000122 Pa (9.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.47 
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.0726 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.1
      Log Koc:  2.277 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.629E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.315  days   
  Kb Half-Life at pH 7:       4.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.415 (BCF = 26.01)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.183E+008  hours   (1.743E+007 days)
    Half-Life from Model Lake : 4.564E+009  hours   (1.902E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       3.04e-005       2.57         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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