ChemSpider 2D Image | N-(2-(1H-Imidazol-5-yl)ethyl)-9H-purin-6-amine | C10H11N7

N-(2-(1H-Imidazol-5-yl)ethyl)-9H-purin-6-amine

  • Molecular FormulaC10H11N7
  • Average mass229.241 Da
  • Monoisotopic mass229.107590 Da
  • ChemSpider ID66883

More details:

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

1669-86-9 [RN]
1H-Purin-6-amine, N-[2- (1H-imidazol-4-yl)ethyl]-
1H-purin-6-amine, N-[2-(1H-imidazol-4-yl)ethyl]-
216-794-9 [EINECS]
7H-Purin-6-amine, N-[2-(1H-imidazol-5-yl)ethyl]- [ACD/Index Name]
N-(2-(1H-Imidazol-5-yl)ethyl)-9H-purin-6-amine
n-[2-(1h-imidazol-4-yl)ethyl]-1h-purin-6-amine
N-[2-(1H-Imidazol-5-yl)ethyl]-7H-purin-6-amin [German] [ACD/IUPAC Name]
N-[2-(1H-Imidazol-5-yl)ethyl]-7H-purin-6-amine [ACD/IUPAC Name]
N-[2-(1H-Imidazol-5-yl)éthyl]-7H-purin-6-amine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00014135 [DBID]
NCI60_000310 [DBID]
NCIStruc1_000806 [DBID]
NCIStruc2_000885 [DBID]
NSC 113989 [DBID]
NSC113989 [DBID]
NSC-113989 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 752.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.6±3.0 kJ/mol
    Flash Point: 408.8±31.5 °C
    Index of Refraction: 1.801
    Molar Refractivity: 64.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.22
    ACD/LogD (pH 5.5): -0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.06
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.57
    ACD/KOC (pH 7.4): 37.24
    Polar Surface Area: 95 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 103.6±3.0 dyne/cm
    Molar Volume: 149.8±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-007 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):  1271
       log Kow used: 0.09 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.197E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -15.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4593
   Biowin2 (Non-Linear Model)     :   0.1713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1010
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0807
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 15.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.2874 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.561 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.5
      Log Koc:  2.088 

 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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.709E+013  hours   (3.212E+012 days)
    Half-Life from Model Lake : 8.409E+014  hours   (3.504E+013 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       1.41e-009       0.852        1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

    Click to predict properties on the Chemicalize site


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