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Search term: MF = 'C_{12}H_{10}N_{6}O'
ChemSpider 2D Image | 4-(7H-Purin-6-ylamino)benzamide | C12H10N6O

4-(7H-Purin-6-ylamino)benzamide

  • Molecular FormulaC12H10N6O
  • Average mass254.247 Da
  • Monoisotopic mass254.091614 Da
  • ChemSpider ID4225468

More details:

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

4-(7H-Purin-6-ylamino)benzamid [German] [ACD/IUPAC Name]
4-(7H-Purin-6-ylamino)benzamide [ACD/IUPAC Name]
4-(7H-Purin-6-ylamino)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(7H-purin-6-ylamino)- [ACD/Index Name]
4-((9H-purin-6-yl)amino)benzamide
4-(9H-Purin-6-ylamino)-benzamide
4-(purin-6-ylamino)benzamide
537666-96-9 [RN]
AC1NNN3L
AGN-PC-0LLPQR
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 660.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.2±28.7 °C
    Index of Refraction: 1.800
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 4.75
    ACD/KOC (pH 5.5): 106.07
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 4.74
    ACD/KOC (pH 7.4): 106.00
    Polar Surface Area: 110 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 96.3±3.0 dyne/cm
    Molar Volume: 166.3±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-012  (Modified Grain method)
    Subcooled liquid VP: 7.22E-010 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):  691.9
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1356e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -18.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6029
   Biowin2 (Non-Linear Model)     :   0.5455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0260
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5822
 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):  9.63E-008 Pa (7.22E-010 mm Hg)
  Log Koa (Koawin est  ): 18.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.2 
       Octanol/air (Koa) model:  6.41E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.5980 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.947 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.46
      Log Koc:  1.628 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.871E+016  hours   (2.446E+015 days)
    Half-Life from Model Lake : 6.405E+017  hours   (2.669E+016 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       4.36e-010       0.765        1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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