ChemSpider 2D Image | N-Acetyl-D-phenylalanyl-N-[(1R)-4-[(diaminomethylene)amino]-1-(dihydroxyboryl)butyl]-L-prolinamide | C21H33BN6O5

N-Acetyl-D-phenylalanyl-N-[(1R)-4-[(diaminomethylene)amino]-1-(dihydroxyboryl)butyl]-L-prolinamide

  • Molecular FormulaC21H33BN6O5
  • Average mass460.335 Da
  • Monoisotopic mass460.260559 Da
  • ChemSpider ID109052
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

L-Prolinamide, N-acetyl-D-phenylalanyl-N-[(1R)-1-borono-4-[(diaminomethylene)amino]butyl]- [ACD/Index Name]
N-Acetyl-D-phenylalanyl-N-[(1R)-4-[(diaminomethylen)amino]-1-(dihydroxyboryl)butyl]-L-prolinamid [German] [ACD/IUPAC Name]
N-Acetyl-D-phenylalanyl-N-[(1R)-4-[(diaminomethylene)amino]-1-(dihydroxyboryl)butyl]-L-prolinamide [ACD/IUPAC Name]
N-Acétyl-D-phénylalanyl-N-[(1R)-4-[(diaminométhylène)amino]-1-(dihydroxyboryl)butyl]-L-prolinamide [French] [ACD/IUPAC Name]
(1R)-4-[(DIAMINOMETHYLIDENE)AMINO]-1-{[(2S)-1-[(2R)-2-ACETAMIDO-3-PHENYLPROPANOYL]PYRROLIDIN-2-YL]FORMAMIDO}BUTYLBORONIC ACID
[(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid (1-dihydroxyboranyl-4-guanidino-butyl)-amide
10.1021/jm00065a005
130982-43-3 [RN]
Ac-(D)Phe-Pro-boroArg-OH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Dup-714 [DBID]
Dup 714 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 120.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.22
ACD/LogD (pH 5.5): -1.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 342.3±7.0 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) =  -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  799.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-024  (Modified Grain method)
    Subcooled liquid VP: 6.95E-021 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):  297.7
       log Kow used: -0.79 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.767E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3416
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9664  (months      )
   Biowin4 (Primary Survey Model) :   3.7362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1732
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9022
 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):  9.27E-019 Pa (6.95E-021 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+012 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3396 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 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    :  3.939E+006
      Log Koc:  6.595 

 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: -0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-027 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  4.54E+023  hours   (1.892E+022 days)
    Half-Life from Model Lake : 4.952E+024  hours   (2.063E+023 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       1.31e-005       2.25         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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