ChemSpider 2D Image | N-{1-Carboxy-1-[histidyl(methyl)amino]-2-propanyl}histidine | C17H25N7O5

N-{1-Carboxy-1-[histidyl(methyl)amino]-2-propanyl}histidine

  • Molecular FormulaC17H25N7O5
  • Average mass407.424 Da
  • Monoisotopic mass407.191711 Da
  • ChemSpider ID39729

More details:

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

Histidine, N-[2-[[2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]methylamino]-2-carboxy-1-methylethyl]- [ACD/Index Name]
N-{1-Carboxy-1-[histidyl(methyl)amino]-2-propanyl}histidin [German] [ACD/IUPAC Name]
N-{1-Carboxy-1-[histidyl(methyl)amino]-2-propanyl}histidine [ACD/IUPAC Name]
N-{1-Carboxy-1-[histidyl(méthyl)amino]-2-propanyl}histidine [French] [ACD/IUPAC Name]
61230-27-1 [RN]
Antibiotic U 48266
BUTANOIC ACID N-METHYLHISTIDYL-SS-((1-CARBOXY-2-(1H-IMIDAZOL-4-YL)ETHYL)AMINO)-A-AMINO-
BUTANOIC ACID, N-METHYLHISTIDYL-β-((1-CARBOXY-2-(1H-IMIDAZOL-4-YL)ETHYL)AMINO
Feldamycin

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

BRN 0967992 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 853.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.9±3.0 kJ/mol
Flash Point: 469.7±34.3 °C
Index of Refraction: 1.634
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -5.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 79.4±3.0 dyne/cm
Molar Volume: 282.2±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) =  -5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-018  (Modified Grain method)
    Subcooled liquid VP: 3.11E-014 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):  2.251e+004
       log Kow used: -5.03 (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-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.03  (KowWin est)
  Log Kaw used:  -27.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3261
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8730  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1860  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2248
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4515
 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):  4.15E-012 Pa (3.11E-014 mm Hg)
  Log Koa (Koawin est  ): 22.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+005 
       Octanol/air (Koa) model:  1.04E+010 
   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 = 347.2821 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.175 Min
   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    :  624
      Log Koc:  2.795 

 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: -5.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.184E+026  hours   (9.102E+024 days)
    Half-Life from Model Lake : 2.383E+027  hours   (9.929E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.08e-014       0.739        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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