ChemSpider 2D Image | (5Z)-2,10-Diamino-5-{[4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl]methylene}-7-hydroxyundecanedioic acid | C18H29N5O7

(5Z)-2,10-Diamino-5-{[4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl]methylene}-7-hydroxyundecanedioic acid

  • Molecular FormulaC18H29N5O7
  • Average mass427.452 Da
  • Monoisotopic mass427.206696 Da
  • ChemSpider ID2301424

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2,10-Diamino-5-{[4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl]methylen}-7-hydroxyundecandisäure [German] [ACD/IUPAC Name]
(5Z)-2,10-Diamino-5-{[4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl]methylene}-7-hydroxyundecanedioic acid [ACD/IUPAC Name]
Acide (5Z)-2,10-diamino-5-{[4-(2-amino-2-carboxyéthyl)-1H-imidazol-1-yl]méthylène}-7-hydroxyundécanedioïque [French] [ACD/IUPAC Name]
Undecanedioic acid, 2,10-diamino-5-[[4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl]methylene]-7-hydroxy-, (5Z)- [ACD/Index Name]
57944-40-8 [RN]
Hydroxyaldol-histidine
Undecanedioic acid, 2,10-diamino-5-((4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl)methylene)-7-hydroxy-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 812.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.9±3.0 kJ/mol
Flash Point: 445.3±37.1 °C
Index of Refraction: 1.645
Molar Refractivity: 101.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 10
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: -2.39
ACD/LogD (pH 5.5): -5.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 228 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 69.4±7.0 dyne/cm
Molar Volume: 280.5±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) =  -4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-022  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  5.743e+004
       log Kow used: -4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3643e+005 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 :   1.21E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.082E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.11  (KowWin est)
  Log Kaw used:  -29.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4370
   Biowin2 (Non-Linear Model)     :   0.9800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5068  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5785  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2563
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1414
 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):  3.47E-016 Pa (2.6E-018 mm Hg)
  Log Koa (Koawin est  ): 25.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E+009 
       Octanol/air (Koa) model:  3.85E+012 
   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 = 308.9440 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.927 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  2841
      Log Koc:  3.453 

 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: -4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     1E+028  hours   (4.168E+026 days)
    Half-Life from Model Lake : 1.091E+029  hours   (4.547E+027 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       4.41e-012       0.226        1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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