ChemSpider 2D Image | 7-(4-Amino-4-carboxybutyl)-6-(3-amino-3-carboxypropyl)-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridine-2-carboxylic acid | C18H27N3O6

7-(4-Amino-4-carboxybutyl)-6-(3-amino-3-carboxypropyl)-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridine-2-carboxylic acid

  • Molecular FormulaC18H27N3O6
  • Average mass381.423 Da
  • Monoisotopic mass381.189972 Da
  • ChemSpider ID171015

More details:

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

2H-Cyclopenta[b]pyridine-7-pentanoic acid, α-amino-6-(3-amino-3-carboxypropyl)-2-carboxy-3,4,4a,5-tetrahydro- [ACD/Index Name]
7-(4-Amino-4-carboxybutyl)-6-(3-amino-3-carboxypropyl)-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridin-2-carbonsäure [German] [ACD/IUPAC Name]
7-(4-Amino-4-carboxybutyl)-6-(3-amino-3-carboxypropyl)-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridine-2-carboxylic acid [ACD/IUPAC Name]
Acide 7-(4-amino-4-carboxybutyl)-6-(3-amino-3-carboxypropyl)-3,4,4a,5-tétrahydro-2H-cyclopenta[b]pyridine-2-carboxylique [French] [ACD/IUPAC Name]
145853-95-8 [RN]
Cyclopentenosine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 672.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 107.8±6.0 kJ/mol
Flash Point: 360.8±31.5 °C
Index of Refraction: 1.671
Molar Refractivity: 92.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -3.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 176 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 67.2±7.0 dyne/cm
Molar Volume: 247.2±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-015  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  92.24
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.326 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -19.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0917
   Biowin2 (Non-Linear Model)     :   0.8509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4990  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5407  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4172
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2681
 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):  1.51E-009 Pa (1.13E-011 mm Hg)
  Log Koa (Koawin est  ): 18.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+003 
       Octanol/air (Koa) model:  1.17E+006 
   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 = 201.0457 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 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    :  2.384E+005
      Log Koc:  5.377 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.192E+017  hours   (2.996E+016 days)
    Half-Life from Model Lake : 7.845E+018  hours   (3.269E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.18e-008       0.395        1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr

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