ChemSpider 2D Image | 2-Amino-9-[(2-aminoethoxy)methyl]-3,9-dihydro-6H-purin-6-one | C8H12N6O2

2-Amino-9-[(2-aminoethoxy)methyl]-3,9-dihydro-6H-purin-6-one

  • Molecular FormulaC8H12N6O2
  • Average mass224.220 Da
  • Monoisotopic mass224.102173 Da
  • ChemSpider ID117528

More details:

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

2-Amino-9-[(2-aminoethoxy)methyl]-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-[(2-aminoethoxy)methyl]-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-[(2-aminoéthoxy)méthyl]-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-purin-6-one, 2-amino-9-[(2-aminoethoxy)methyl]-1,9-dihydro-
6H-Purin-6-one, 2-amino-9-[(2-aminoethoxy)methyl]-3,9-dihydro- [ACD/Index Name]
2-Amino-9-((2-aminoethoxy)methyl)-1H-purin-6(9H)-one
2-amino-9-(2-aminoethoxymethyl)-3H-purin-6-one
2-Amino-9-(2-amino-ethoxymethyl)-9H-purin-6-ol
2-AMINO-9-[(2-AMINOETHOXY)METHYL]-3H-PURIN-6-ONE
6H-Purin-6-one, 2-amino-9-((2-aminoethoxy)methyl)-1,9-dihydro-
More...

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

AIDS075522 [DBID]
AIDS-075522 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 563.5±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.6±32.3 °C
Index of Refraction: 1.787
Molar Refractivity: 53.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.29
ACD/LogD (pH 5.5): -3.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 86.4±7.0 dyne/cm
Molar Volume: 126.7±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) =  -4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-010  (Modified Grain method)
    Subcooled liquid VP: 5.84E-008 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: -4.28 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.28  (KowWin est)
  Log Kaw used:  -16.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4473
   Biowin2 (Non-Linear Model)     :   0.0762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2405
   Biowin6 (MITI Non-Linear Model):   0.0399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8735
 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):  7.79E-006 Pa (5.84E-008 mm Hg)
  Log Koa (Koawin est  ): 12.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.542 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.7631 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 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): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.4
      Log Koc:  2.377 

 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: -4.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+015  hours   (6.287E+013 days)
    Half-Life from Model Lake : 1.646E+016  hours   (6.859E+014 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       1.77e-010       1.14         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement