ChemSpider 2D Image | Asperglaucide | C27H28N2O4

Asperglaucide

  • Molecular FormulaC27H28N2O4
  • Average mass444.522 Da
  • Monoisotopic mass444.204895 Da
  • ChemSpider ID8202057
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-2-[(N-Benzoyl-L-phenylalanyl)amino]-3-phenylpropyl acetate [ACD/IUPAC Name]
(2S)-2-[(N-Benzoyl-L-phenylalanyl)amino]-3-phenylpropyl-acetat [German] [ACD/IUPAC Name]
56121-42-7 [RN]
Acétate de (2S)-2-[(N-benzoyl-L-phénylalanyl)amino]-3-phénylpropyle [French] [ACD/IUPAC Name]
Asperglaucide
aurantiamide acetate
Benzenepropanamide, N-[(1S)-2-(acetyloxy)-1-(phenylmethyl)ethyl]-α-(benzoylamino)-, (αS)- [ACD/Index Name]
dia-aurantiamide acetate
(2S)-3-PHENYL-2-[(2S)-3-PHENYL-2-(PHENYLFORMAMIDO)PROPANAMIDO]PROPYL ACETATE
[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
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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: 716.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.7±3.0 kJ/mol
    Flash Point: 386.9±32.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 126.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1115.47
    ACD/KOC (pH 5.5): 5284.10
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1115.47
    ACD/KOC (pH 7.4): 5284.09
    Polar Surface Area: 85 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 376.9±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) =  3.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  663.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  289.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.79E-015  (Modified Grain method)
        Subcooled liquid VP: 1.53E-012 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):  0.6726
           log Kow used: 3.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1477 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.86E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.557E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.96  (KowWin est)
      Log Kaw used:  -13.119  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.079
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.6240
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1649  (months      )
       Biowin4 (Primary Survey Model) :   3.7238  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0530
       Biowin6 (MITI Non-Linear Model):   0.0136
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5336
     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):  2.04E-010 Pa (1.53E-012 mm Hg)
      Log Koa (Koawin est  ): 17.079
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.47E+004 
           Octanol/air (Koa) model:  2.94E+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 =  48.5105 E-12 cm3/molecule-sec
          Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.646 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    :  3.686E+005
          Log Koc:  5.567 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.587E-002  L/mol-sec
      Kb Half-Life at pH 8:     121.782  days   
      Kb Half-Life at pH 7:       3.334  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.348 (BCF = 222.6)
           log Kow used: 3.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.637E+011  hours   (2.765E+010 days)
        Half-Life from Model Lake :  7.24E+012  hours   (3.017E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              28.27  percent
        Total biodegradation:        0.31  percent
        Total sludge adsorption:    27.96  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       0.00968         5.29         1000       
       Water     8.88            1.44e+003    1000       
       Soil      88.7            2.88e+003    1000       
       Sediment  2.41            1.3e+004     0          
         Persistence Time: 2.77e+003 hr
    
    
    
    
                        

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