ChemSpider 2D Image | 2,10-Diamino-6-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-5-(hydroxymethyl)undecanedioic acid | C18H31N5O6

2,10-Diamino-6-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-5-(hydroxymethyl)undecanedioic acid

  • Molecular FormulaC18H31N5O6
  • Average mass413.469 Da
  • Monoisotopic mass413.227448 Da
  • ChemSpider ID2284044

More details:

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

2,10-Diamino-6-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-5-(hydroxymethyl)undecandisäure [German] [ACD/IUPAC Name]
2,10-Diamino-6-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-5-(hydroxymethyl)undecanedioic acid [ACD/IUPAC Name]
Acide 2,10-diamino-6-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-5-(hydroxyméthyl)undécanedioïque [French] [ACD/IUPAC Name]
Undecanedioic acid, 2,10-diamino-6-[2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]-5-(hydroxymethyl)- [ACD/Index Name]
2,10-Diamino-5-hydroxymethyl-6-(N-1-histidyl) undecandioic acid
2,10-DIAMINO-6-[2-AMINO-3-(3H-IMIDAZOL-4-YL)PROPANOYL]-5-(HYDROXYMETHYL)UNDECANEDIOIC ACID
38964-85-1 [RN]
Aldol-histidine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 822.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.4±3.0 kJ/mol
Flash Point: 451.5±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 10
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: -3.49
ACD/LogD (pH 5.5): -7.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 219 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 73.7±3.0 dyne/cm
Molar Volume: 305.2±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) =  -4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-021  (Modified Grain method)
    Subcooled liquid VP: 6.62E-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):  7.335e+004
       log Kow used: -4.14 (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 :   8.29E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.14  (KowWin est)
  Log Kaw used:  -28.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3778
   Biowin2 (Non-Linear Model)     :   0.9524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1506  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1909  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2270
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4964
 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):  8.83E-016 Pa (6.62E-018 mm Hg)
  Log Koa (Koawin est  ): 24.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E+009 
       Octanol/air (Koa) model:  5.25E+011 
   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 = 235.0097 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 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    :  108.3
      Log Koc:  2.034 

 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: -4.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+027  hours   (5.984E+025 days)
    Half-Life from Model Lake : 1.567E+028  hours   (6.528E+026 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       7.83e-012       1.09         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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