ChemSpider 2D Image | N-(3-Methoxypropyl)-7H-purin-6-amine | C9H13N5O

N-(3-Methoxypropyl)-7H-purin-6-amine

  • Molecular FormulaC9H13N5O
  • Average mass207.232 Da
  • Monoisotopic mass207.112015 Da
  • ChemSpider ID1612504

More details:






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

7H-Purin-6-amine, N-(3-methoxypropyl)- [ACD/Index Name]
9H-purin-6-amine, N-(3-methoxypropyl)-
N-(3-Methoxypropyl)-7H-purin-6-amin [German] [ACD/IUPAC Name]
N-(3-Methoxypropyl)-7H-purin-6-amine [ACD/IUPAC Name]
N-(3-Méthoxypropyl)-7H-purin-6-amine [French] [ACD/IUPAC Name]
N-(3-Methoxypropyl)-9H-purin-6-amine
(3-Methoxy-propyl)-(9H-purin-6-yl)-amine
(3-methoxypropyl)purin-6-ylamine
21589-43-5 [RN]
2KU
More...

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

MLS000101212 [DBID]
SMR000017625 [DBID]
ZINC02719608 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 509.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.2±27.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.22
    ACD/KOC (pH 5.5): 127.95
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.33
    ACD/KOC (pH 7.4): 130.30
    Polar Surface Area: 76 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 68.3±3.0 dyne/cm
    Molar Volume: 156.9±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) =  0.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  424.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  177.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.41E-008  (Modified Grain method)
        Subcooled liquid VP: 2.07E-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):  1825
           log Kow used: 0.04 (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 :   3.18E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.083E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.04  (KowWin est)
      Log Kaw used:  -12.886  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.926
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0678
       Biowin2 (Non-Linear Model)     :   0.0051
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5976  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4306  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1045
       Biowin6 (MITI Non-Linear Model):   0.0376
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1086
     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):  0.000276 Pa (2.07E-006 mm Hg)
      Log Koa (Koawin est  ): 12.926
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0109 
           Octanol/air (Koa) model:  2.07 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.282 
           Mackay model           :  0.465 
           Octanol/air (Koa) model:  0.994 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 222.5423 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.577 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  17.69
          Log Koc:  1.248 
    
     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: 0.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.65E+011  hours   (1.104E+010 days)
        Half-Life from Model Lake : 2.891E+012  hours   (1.205E+011 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       6.7e-008        1.15         1000       
       Water     45.7            900          1000       
       Soil      54.2            1.8e+003     1000       
       Sediment  0.0887          8.1e+003     0          
         Persistence Time: 982 hr
    
    
    
    
                        

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