ChemSpider 2D Image | 2,6-Diaminopurine | C5H6N6

2,6-Diaminopurine

  • Molecular FormulaC5H6N6
  • Average mass150.141 Da
  • Monoisotopic mass150.065399 Da
  • ChemSpider ID28738

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

1904-98-9 [RN]
1H-Purine-2,6-diamine [ACD/Index Name] [ACD/IUPAC Name]
1H-Purine-2,6-diamine [French] [ACD/Index Name] [ACD/IUPAC Name]
2,6-Diaminopurine
217-605-2 [EINECS]
3H-Purin-2,6-diamin [German] [ACD/IUPAC Name]
3H-Purine-2,6-diamine [ACD/IUPAC Name]
3H-Purine-2,6-diamine [French] [ACD/IUPAC Name]
7H-Purine-2,6-diamine [ACD/Index Name] [ACD/IUPAC Name]
7H-Purine-2,6-diamine [French] [ACD/Index Name] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

49P95BAU4Z [DBID]
247847_ALDRICH [DBID]
AC-907/34116038 [DBID]
AI3-25010 [DBID]
AIDS023709 [DBID]
AIDS-023709 [DBID]
CCRIS 4693 [DBID]
CCRIS 923 [DBID]
NSC 743 [DBID]
SQ 21065 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 749.0±63.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 447.8±20.9 °C
Index of Refraction: 1.940
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.50
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.57
Polar Surface Area: 107 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 157.1±3.0 dyne/cm
Molar Volume: 86.1±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) =  -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    MP  (exp database):  302 deg C
    Subcooled liquid VP: 1.56E-006 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):  1.742e+004
       log Kow used: -0.79 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2380 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  2380.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.79  (KowWin est)
  Log Kaw used:  -11.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2086
   Biowin2 (Non-Linear Model)     :   0.0503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0417
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1850
 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):  0.000208 Pa (1.56E-006 mm Hg)
  Log Koa (Koawin est  ): 10.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.0111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.343 
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  0.47 

 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): 0.439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.34
      Log Koc:  1.496 

 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: -0.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.152E+009  hours   (3.397E+008 days)
    Half-Life from Model Lake : 8.893E+010  hours   (3.706E+009 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       2.72e-005       1.28         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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