ChemSpider 2D Image | Alitame | C14H25N3O4S

Alitame

  • Molecular FormulaC14H25N3O4S
  • Average mass331.431 Da
  • Monoisotopic mass331.156586 Da
  • ChemSpider ID58297
  • defined stereocentres - 2 of 2 defined stereocentres


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(3S)-3-AMINO-4-([(1R)-1-METHYL-2-OXO-2-[(2,2,4,4-TETRAMETHYL-3-THIETANYL)AMINO]ETHYL]AMINO)-4-OXOBUTANOIC ACID
3-(L-Aspartyl-D-alaninamido)-2,2,4,4-tetramethylthietane
80863-62-3 [RN]
Aclame [Trade name]
Alitame anhydrous
D-Alaninamide, L-α-aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)- [ACD/Index Name]
L-a-Aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-D-alaninamide
L-Aspartyl-D-alanine-N-(2,2,4,4-tetramethylthietan-3-yl)amide
L-α-Asparagyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-D-alaninamid [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CP 54802 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±6.0 kJ/mol
    Flash Point: 321.8±31.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 85.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): -1.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 147 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 54.3±5.0 dyne/cm
    Molar Volume: 264.9±5.0 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) =  -0.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  594.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  320.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.77E-014  (Modified Grain method)
        Subcooled liquid VP: 1.03E-010 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):  815.8
           log Kow used: -0.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.35E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.550E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.37  (KowWin est)
      Log Kaw used:  -17.258  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.888
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8687
       Biowin2 (Non-Linear Model)     :   0.8799
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3231  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9024  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2916
       Biowin6 (MITI Non-Linear Model):   0.0315
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2682
     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):  1.37E-008 Pa (1.03E-010 mm Hg)
      Log Koa (Koawin est  ): 16.888
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  218 
           Octanol/air (Koa) model:  1.9E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  64.1301 E-12 cm3/molecule-sec
          Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.001 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  132.6
          Log Koc:  2.122 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.35E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.895E+015  hours   (3.29E+014 days)
        Half-Life from Model Lake : 8.613E+016  hours   (3.589E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       4.23e-008       4            1000       
       Water     46.2            900          1000       
       Soil      53.7            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 976 hr
    
    
    
    
                        

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