ChemSpider 2D Image | 9-Vinyl-9H-purin-6-amine | C7H7N5

9-Vinyl-9H-purin-6-amine

  • Molecular FormulaC7H7N5
  • Average mass161.164 Da
  • Monoisotopic mass161.070145 Da
  • ChemSpider ID379562

More details:






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

20245-85-6 [RN]
9H-Purin-6-amine, 9-ethenyl- [ACD/Index Name]
9-Vinyl-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-Vinyl-9H-purin-6-amine [ACD/IUPAC Name]
9-Vinyl-9H-purin-6-amine [French] [ACD/IUPAC Name]
26747-12-6 [RN]
31548-07-9 [RN]
9-vinyladenine
MFCD02185049
MFCD23162505

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

NSC 248606 [DBID]
NSC248606 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 409.6±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.5±29.6 °C
    Index of Refraction: 1.753
    Molar Refractivity: 44.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.37
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 30.25
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.63
    Polar Surface Area: 70 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 63.8±7.0 dyne/cm
    Molar Volume: 109.0±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) =  0.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  370.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  146.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.59E-006  (Modified Grain method)
        Subcooled liquid VP: 4.39E-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):  2342
           log Kow used: 0.18 (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 :   8.86E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.345E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.18  (KowWin est)
      Log Kaw used:  -10.441  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.621
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4371
       Biowin2 (Non-Linear Model)     :   0.2338
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7081  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5068  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1100
       Biowin6 (MITI Non-Linear Model):   0.0462
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1468
     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):  0.00585 Pa (4.39E-005 mm Hg)
      Log Koa (Koawin est  ): 10.621
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000513 
           Octanol/air (Koa) model:  0.0103 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0182 
           Mackay model           :  0.0394 
           Octanol/air (Koa) model:  0.451 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 226.3000 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.567 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0288 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  61.82
          Log Koc:  1.791 
    
     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: 0.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.389E+008  hours   (3.496E+007 days)
        Half-Life from Model Lake : 9.152E+009  hours   (3.813E+008 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       1.25e-005       1.04         1000       
       Water     45.4            900          1000       
       Soil      54.5            1.8e+003     1000       
       Sediment  0.0885          8.1e+003     0          
         Persistence Time: 986 hr
    
    
    
    
                        

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