ChemSpider 2D Image | 2-Aminopurine | C5H5N5

2-Aminopurine

  • Molecular FormulaC5H5N5
  • Average mass135.127 Da
  • Monoisotopic mass135.054489 Da
  • ChemSpider ID9561

More details:






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

191236-69-8 [RN]
1H-Purin-2-amin [German] [ACD/IUPAC Name]
1H-Purin-2-amine [ACD/Index Name] [ACD/IUPAC Name]
1H-Purin-2-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
207-197-4 [EINECS]
2-amino purine
2-Aminopurine [Wiki]
2-AP
3H-Purin-2-amine
452-06-2 [RN]
More...

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

A3509_SIGMA [DBID]
AIDS000516 [DBID]
AIDS-000516 [DBID]
AIDS045533 [DBID]
AIDS-045533 [DBID]
CCRIS 4693 [DBID]
CCRIS 759 [DBID]
NSC 24129 [DBID]
NSC24129 [DBID]
SDCCGMLS-0065821.P001 [DBID]
More...

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

Density: 1.9±0.1 g/cm3
Boiling Point: 328.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.3±23.2 °C
Index of Refraction: 1.954
Molar Refractivity: 34.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -2.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.62
Polar Surface Area: 75 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 96.6±7.0 dyne/cm
Molar Volume: 71.5±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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-007  (Modified Grain method)
    Subcooled liquid VP: 1.71E-005 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):  2.417e+004
       log Kow used: -0.88 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8330 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5454e+005 mg/L
    Wat Sol (Exper. database match) =  8330.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.165E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -7.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4495
   Biowin2 (Non-Linear Model)     :   0.3064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1689
   Biowin6 (MITI Non-Linear Model):   0.0862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3674
 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):  0.00228 Pa (1.71E-005 mm Hg)
  Log Koa (Koawin est  ): 7.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  3.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0454 
       Mackay model           :  0.0952 
       Octanol/air (Koa) model:  0.000254 

 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): 0.0703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.96
      Log Koc:  1.278 

 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: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.733E+006  hours   (1.139E+005 days)
    Half-Life from Model Lake : 2.982E+007  hours   (1.242E+006 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       0.00599         1.28         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 567 hr




                    

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