ChemSpider 2D Image | 2-Amino-6-hydroxyaminopurine | C5H6N6O

2-Amino-6-hydroxyaminopurine

  • Molecular FormulaC5H6N6O
  • Average mass166.141 Da
  • Monoisotopic mass166.060303 Da
  • ChemSpider ID91727

More details:

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

2-Amino-6-hydroxyaminopurine
6-(Hydroxyamino)-9H-purin-2-amine
6H-purin-6-one, 2-amino-3,9-dihydro-, oxime, (6Z)-
7269-57-0 [RN]
7H-Purine-2,6-diamine, N6-hydroxy- [ACD/Index Name]
N6-Hydroxy-1H-purine-2,6-diamine
N6-Hydroxy-7H-purin-2,6-diamin [German] [ACD/IUPAC Name]
N6-Hydroxy-7H-purine-2,6-diamine [ACD/IUPAC Name]
N6-Hydroxy-7H-purine-2,6-diamine [French] [ACD/IUPAC Name]
N6-Hydroxy-9H-purine-2,6-diamine
More...

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

CCRIS 757 [DBID]
NSC 529771 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 2,6-diaminopurine that is the <element>N</element><smallsup>6</smallsup>-hydroxy derivative of 2,6-diamino-3<element>H</element>-purine. ChEBI CHEBI:78685
      A 2,6-diaminopurine that is the N(6)-hydroxy derivative of 2,6-diamino-3H-purine. ChEBI CHEBI:78685

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

Density: 2.0±0.1 g/cm3
Boiling Point: 781.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.2±3.0 kJ/mol
Flash Point: 426.3±35.7 °C
Index of Refraction: 2.051
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.15
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.50
Polar Surface Area: 113 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 194.7±3.0 dyne/cm
Molar Volume: 84.3±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) =  -0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-011  (Modified Grain method)
    Subcooled liquid VP: 2.89E-009 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):  1.603e+004
       log Kow used: -0.83 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.546E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (KowWin est)
  Log Kaw used:  -14.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4347
   Biowin2 (Non-Linear Model)     :   0.2214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0684
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4628
 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):  3.85E-007 Pa (2.89E-009 mm Hg)
  Log Koa (Koawin est  ): 13.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79 
       Octanol/air (Koa) model:  5.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.56
      Log Koc:  1.782 

 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: -0.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.288E+012  hours   (1.787E+011 days)
    Half-Life from Model Lake : 4.678E+013  hours   (1.949E+012 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       9.81e-007       1.28         1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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