ChemSpider 2D Image | 2-{[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)acetyl](carboxymethyl)amino}ethanaminium | C11H16N7O4

2-{[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)acetyl](carboxymethyl)amino}ethanaminium

  • Molecular FormulaC11H16N7O4
  • Average mass310.289 Da
  • Monoisotopic mass310.125824 Da
  • ChemSpider ID3823457

  • Charge - Charge

More details:

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

2-{[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)acetyl](carboxymethyl)amino}ethanaminium [ACD/IUPAC Name]
2-{[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)acetyl](carboxymethyl)amino}ethanaminium [German] [ACD/IUPAC Name]
2-{[2-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)acétyl](carboxyméthyl)amino}éthanaminium [French] [ACD/IUPAC Name]
Ethanaminium, 2-[[2-(2-amino-3,6-dihydro-6-oxo-9H-purin-9-yl)acetyl](carboxymethyl)amino]- [ACD/Index Name]
2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE
GPN

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

Density:
Boiling Point: 743.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 403.2±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.56
ACD/LogD (pH 5.5): -4.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-016  (Modified Grain method)
    Subcooled liquid VP: 1.06E-012 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):  1e+006
       log Kow used: -5.30 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.30  (KowWin est)
  Log Kaw used:  -21.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0370
   Biowin2 (Non-Linear Model)     :   0.9553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8505  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3432
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7757
 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):  1.41E-010 Pa (1.06E-012 mm Hg)
  Log Koa (Koawin est  ): 16.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+004 
       Octanol/air (Koa) model:  3.52E+003 
   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 = 173.6687 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  184.3
      Log Koc:  2.266 

 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: -5.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+020  hours   (5.018E+018 days)
    Half-Life from Model Lake : 1.314E+021  hours   (5.474E+019 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       4.71e-010       1.46         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement