ChemSpider 2D Image | N-[2-({(1S)-1-Carboxy-4-[(diaminomethylene)amino]butyl}amino)ethyl]-L-histidine | C14H25N7O4

N-[2-({(1S)-1-Carboxy-4-[(diaminomethylene)amino]butyl}amino)ethyl]-L-histidine

  • Molecular FormulaC14H25N7O4
  • Average mass355.393 Da
  • Monoisotopic mass355.196808 Da
  • ChemSpider ID129139

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Histidine, N-[2-[[(1S)-1-carboxy-4-[(diaminomethylene)amino]butyl]amino]ethyl]- [ACD/Index Name]
N-[2-({(1S)-1-Carboxy-4-[(diaminomethylen)amino]butyl}amino)ethyl]-L-histidin [German] [ACD/IUPAC Name]
N-[2-({(1S)-1-Carboxy-4-[(diaminomethylene)amino]butyl}amino)ethyl]-L-histidine [ACD/IUPAC Name]
N-[2-({(1S)-1-Carboxy-4-[(diaminométhylène)amino]butyl}amino)éthyl]-L-histidine [French] [ACD/IUPAC Name]
(2S)-2-[(2-{[(1S)-1-CARBOXY-2-(3H-IMIDAZOL-4-YL)ETHYL]AMINO}ETHYL)AMINO]-5-[(DIAMINOMETHYLIDENE)AMINO]PENTANOIC ACID
(2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]ethylamino]-5-(diaminomethylideneamino)pentanoic acid
(S)-2-((2-(((S)-1-Carboxy-2-(1H-imidazol-4-yl)ethyl)amino)ethyl)amino)-5-guanidinopentanoic acid
(S)-N-(2-((4-((Aminoiminomethyl)amino)-1-carboxybutyl)amino)ethyl)-L-histidine
93361-66-1 [RN]
Histargin
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 739.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 400.7±35.7 °C
Index of Refraction: 1.660
Molar Refractivity: 87.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -1.45
ACD/LogD (pH 5.5): -5.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 67.6±7.0 dyne/cm
Molar Volume: 235.7±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) =  -5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-016  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  1e+006
       log Kow used: -5.11 (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 :   1.34E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.11  (KowWin est)
  Log Kaw used:  -27.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0861
   Biowin2 (Non-Linear Model)     :   0.8855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1170  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1242  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1902
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0498
 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):  1.39E-010 Pa (1.04E-012 mm Hg)
  Log Koa (Koawin est  ): 22.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+004 
       Octanol/air (Koa) model:  3.48E+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 = 318.2738 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.196 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    :  3074
      Log Koc:  3.488 

 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: -5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.237E+025  hours   (3.432E+024 days)
    Half-Life from Model Lake : 8.986E+026  hours   (3.744E+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       7.53e-016       0.807        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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