ChemSpider 2D Image | Dimethylaminopurine | C7H9N5

Dimethylaminopurine

  • Molecular FormulaC7H9N5
  • Average mass163.180 Da
  • Monoisotopic mass163.085800 Da
  • ChemSpider ID3517758

More details:

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

1H-purin-2-amine, N,N-dimethyl-
37432-21-6 [RN]
7H-Purin-2-amine, N,N-dimethyl- [ACD/Index Name]
Dimethylaminopurine
N,N-Dimethyl-1H-purin-2-amine
N,N-Dimethyl-7H-purin-2-amin [German] [ACD/IUPAC Name]
N,N-Dimethyl-7H-purin-2-amine [ACD/IUPAC Name]
N,N-Diméthyl-7H-purin-2-amine [French] [ACD/IUPAC Name]
2-(Dimethylamino)purine
2-dimethylaminopurine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_000918 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 438.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.1±26.5 °C
    Index of Refraction: 1.718
    Molar Refractivity: 47.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.46
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.10
    ACD/KOC (pH 5.5): 35.59
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.29
    ACD/KOC (pH 7.4): 41.72
    Polar Surface Area: 58 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 78.0±3.0 dyne/cm
    Molar Volume: 119.5±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-006  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  2120
       log Kow used: 0.22 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  333 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0752e+005 mg/L
    Wat Sol (Exper. database match) =  333.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4646
   Biowin2 (Non-Linear Model)     :   0.1778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5838  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1591
   Biowin6 (MITI Non-Linear Model):   0.0603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5888
 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):  0.00357 Pa (2.68E-005 mm Hg)
  Log Koa (Koawin est  ): 6.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  8.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0294 
       Mackay model           :  0.0629 
       Octanol/air (Koa) model:  7.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.63
      Log Koc:  1.514 

 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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.678E+004  hours   (2782 days)
    Half-Life from Model Lake : 7.286E+005  hours   (3.036E+004 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       0.0637          1.27         1000       
   Water     50              900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 699 hr

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