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]
Acétate de (2S)-2-[(N-benzoyl-L-phénylalanyl)amino]-3-phénylpropyle [French] [ACD/IUPAC Name]
Asperglaucide
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
[56121-42-7]
[561304-40-3]
2-[(tert-Butoxycarbonyl)amino]-3-(trifluoromethoxy)benzoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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