ChemSpider 2D Image | N(6)-(2-carboxyethyl)adenine | C8H9N5O2

N(6)-(2-carboxyethyl)adenine

  • Molecular FormulaC8H9N5O2
  • Average mass207.189 Da
  • Monoisotopic mass207.075623 Da
  • ChemSpider ID86485

More details:

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

3-(7H-purin-6-ylamino)propanoic acid
3-[(7H-PURIN-6-YL)AMINO]PROPANOIC ACID
73094-99-2 [RN]
N(6)-(2-carboxyethyl)adenine
N-7H-Purin-6-yl-β-alanin [German] [ACD/IUPAC Name]
N-7H-Purin-6-yl-β-alanine [ACD/IUPAC Name]
N-7H-Purin-6-yl-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-7H-purin-6-yl- [ACD/Index Name]
3-((9H-purin-6-yl)amino)propanoic acid
3-(7H-Purin-6-ylamino)-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00119872 [DBID]
CBDivE_014975 [DBID]
MFCD00690963 [DBID]
NCGC00013437 [DBID]
NCI60_003501 [DBID]
NCIStruc1_000604 [DBID]
NCIStruc2_000498 [DBID]
NSC 37388 [DBID]
NSC37388 [DBID]
NSC-37388 [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: 665.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 356.0±28.7 °C
    Index of Refraction: 1.766
    Molar Refractivity: 53.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.00
    ACD/LogD (pH 5.5): -0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.53
    ACD/LogD (pH 7.4): -2.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 106.7±3.0 dyne/cm
    Molar Volume: 128.6±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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-007 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):  1.145e+004
       log Kow used: -0.43 (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:
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.833E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -16.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4878
   Biowin2 (Non-Linear Model)     :   0.2319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9710  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8260  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2345
   Biowin6 (MITI Non-Linear Model):   0.0796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6062
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 15.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  1.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.0656 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.544E+014  hours   (2.31E+013 days)
    Half-Life from Model Lake : 6.048E+015  hours   (2.52E+014 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       3.34e-010       1.21         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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