ChemSpider 2D Image | N-(4-{[(2S)-1-Hydroxy-3-phenyl-2-propanyl]amino}-4-oxobutyl)-N-methyl-L-tyrosinamide | C23H31N3O4

N-(4-{[(2S)-1-Hydroxy-3-phenyl-2-propanyl]amino}-4-oxobutyl)-N-methyl-L-tyrosinamide

  • Molecular FormulaC23H31N3O4
  • Average mass413.510 Da
  • Monoisotopic mass413.231445 Da
  • ChemSpider ID113076

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Benzenepropanamide, α-amino-4-hydroxy-N-[4-[[(1S)-2-hydroxy-1-(phenylmethyl)ethyl]amino]-4-oxobutyl]-N-methyl-, (αS)- [ACD/Index Name]
N-(4-{[(2S)-1-Hydroxy-3-phenyl-2-propanyl]amino}-4-oxobutyl)-N-methyl-L-tyrosinamid [German] [ACD/IUPAC Name]
N-(4-{[(2S)-1-Hydroxy-3-phenyl-2-propanyl]amino}-4-oxobutyl)-N-methyl-L-tyrosinamide [ACD/IUPAC Name]
N-(4-{[(2S)-1-Hydroxy-3-phényl-2-propanyl]amino}-4-oxobutyl)-N-méthyl-L-tyrosinamide [French] [ACD/IUPAC Name]
4-((S)-2-Amino-3-(4-hydroxyphenyl)-N-methylpropanamido)-N-((S)-1-hydroxy-3-phenylpropan-2-yl)butanamide
4-[[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANOYL]-METHYL-AMINO]-N-[(2S)-1 -HYDROXY-3-PHENYL-PROPAN-2-YL]BUTANAMIDE
99803-32-4 [RN]
Benzenepropanamide, α-amino-4-hydroxy-N-(4-((1-(hydroxymethyl)-2-phenylethyl)amino)-4-oxobutyl)-N-methyl-, (S-(R*,R*))-
KK 3
KK-3
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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: 710.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 383.6±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 116.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.47
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.33
ACD/KOC (pH 7.4): 72.02
Polar Surface Area: 116 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 342.2±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-018  (Modified Grain method)
    Subcooled liquid VP: 5.37E-015 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):  2449
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9731e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -21.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6368
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0531
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1005
 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):  7.16E-013 Pa (5.37E-015 mm Hg)
  Log Koa (Koawin est  ): 22.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19E+006 
       Octanol/air (Koa) model:  4.92E+009 
   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 = 135.3277 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.297E+004
      Log Koc:  4.633 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.991E+020  hours   (8.296E+018 days)
    Half-Life from Model Lake : 2.172E+021  hours   (9.05E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.67e-008       1.9          1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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