ChemSpider 2D Image | N-({[(1R,2R)-1,3-Dihydroxy-1-(4-nitrophenyl)-2-propanyl]amino}acetyl)-L-phenylalaninamide | C20H24N4O6

N-({[(1R,2R)-1,3-Dihydroxy-1-(4-nitrophenyl)-2-propanyl]amino}acetyl)-L-phenylalaninamide

  • Molecular FormulaC20H24N4O6
  • Average mass416.428 Da
  • Monoisotopic mass416.169586 Da
  • ChemSpider ID111322
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

Benzenepropanamide, α-amino-N-[2-[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]amino]acetyl]-, (αS)- [ACD/Index Name]
N-({[(1R,2R)-1,3-Dihydroxy-1-(4-nitrophenyl)-2-propanyl]amino}acetyl)-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-({[(1R,2R)-1,3-Dihydroxy-1-(4-nitrophenyl)-2-propanyl]amino}acetyl)-L-phenylalaninamide [ACD/IUPAC Name]
N-(2-{[(1R,2R)-1,3-Dihydroxy-1-(4-nitrophényl)-2-propanyl]amino}acétyl)-L-phénylalaninamide [French] [ACD/IUPAC Name]
93359-23-0 [RN]
Glycinamide, L-phenylalanyl-N-(2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl)-, (R-(R*,R*))-
N-[(2S)-2-AMINO-3-PHENYLPROPANOYL]-2-{[(1R,2R)-1,3-DIHYDROXY-1-(4-NITROPHENYL)PROPAN-2-YL]AMINO}ACETAMIDE
PG-Chloramphenicol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 703.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 379.5±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.42
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.70
ACD/KOC (pH 7.4): 50.11
Polar Surface Area: 171 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 305.9±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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-021  (Modified Grain method)
    Subcooled liquid VP: 2.23E-018 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):  117.4
       log Kow used: -0.45 (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
       Imides
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.181E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.45  (KowWin est)
  Log Kaw used:  -20.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0521
   Biowin2 (Non-Linear Model)     :   0.8051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3195
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2330
 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):  2.97E-016 Pa (2.23E-018 mm Hg)
  Log Koa (Koawin est  ): 20.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+010 
       Octanol/air (Koa) model:  4.98E+007 
   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 = 161.6725 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 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    :  369.7
      Log Koc:  2.568 

 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: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.792E+019  hours   (1.163E+018 days)
    Half-Life from Model Lake : 3.045E+020  hours   (1.269E+019 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       0.000607        1.59         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site