ChemSpider 2D Image | Cucumopine | C11H13N3O6

Cucumopine

  • Molecular FormulaC11H13N3O6
  • Average mass283.237 Da
  • Monoisotopic mass283.080444 Da
  • ChemSpider ID390236

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,6S)-4-(2-Carboxyethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4,6-dicarbonsäure [German] [ACD/IUPAC Name]
(4S,6S)-4-(2-Carboxyethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4,6-dicarboxylic acid [ACD/IUPAC Name]
110342-24-0 [RN]
1H-Imidazo(4,5-c)pyridine-4-propanoic acid, 4,6-dicarboxy-4,5,6,7-tetrahydro-, (4S-trans)-
1H-imidazo[4,5-c]pyridine-4,6-dicarboxylic acid, 4-(2-carboxyethyl)-4,5,6,7-tetrahydro-, (4S,6S)-
3H-Imidazo[4,5-c]pyridine-4,6-dicarboxylic acid, 4-(2-carboxyethyl)-4,5,6,7-tetrahydro-, (4S,6S)- [ACD/Index Name]
Acide (4S,6S)-4-(2-carboxyéthyl)-4,5,6,7-tétrahydro-1H-imidazo[4,5-c]pyridine-4,6-dicarboxylique [French] [ACD/IUPAC Name]
Cucumopine
(4S,6S)-4-(2-carboxyethyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4,6-dicarboxylic acid
1100052-63-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08475 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 782.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 119.5±3.0 kJ/mol
    Flash Point: 427.2±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -1.90
    ACD/LogD (pH 5.5): -5.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 153 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 88.9±3.0 dyne/cm
    Molar Volume: 175.5±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) =  -3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-015  (Modified Grain method)
    Subcooled liquid VP: 1.59E-011 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):  4.9e+004
       log Kow used: -3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29925 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 :   1.31E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.891E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.01  (KowWin est)
  Log Kaw used:  -20.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8553
   Biowin2 (Non-Linear Model)     :   0.7068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4045  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4171  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5777
   Biowin6 (MITI Non-Linear Model):   0.1966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1137
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.12E-009 Pa (1.59E-011 mm Hg)
  Log Koa (Koawin est  ): 17.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  4.48E+004 
   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 = 137.2438 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 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    :  434.7
      Log Koc:  2.638 

 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: -3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.522E+018  hours   (3.134E+017 days)
    Half-Life from Model Lake : 8.206E+019  hours   (3.419E+018 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       6.93e-010       1.87         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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