ChemSpider 2D Image | 3-(3-Methyl-2-buten-1-yl)-3H-purin-6-amine | C10H13N5

3-(3-Methyl-2-buten-1-yl)-3H-purin-6-amine

  • Molecular FormulaC10H13N5
  • Average mass203.244 Da
  • Monoisotopic mass203.117096 Da
  • ChemSpider ID41001

More details:






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

3-(3-Methyl-2-buten-1-yl)-3H-purin-6-amin [German] [ACD/IUPAC Name]
3-(3-Methyl-2-buten-1-yl)-3H-purin-6-amine [ACD/IUPAC Name]
3-(3-Méthyl-2-butén-1-yl)-3H-purin-6-amine [French] [ACD/IUPAC Name]
3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine
3H-Purin-6-amine, 3-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
10091-84-6 [RN]
2365-40-4 [RN]
2IP
3-(3-Methyl-2-butenyl)-3H-purin-6-amine
3-(3-methylbut-2-en-1-yl)purin-6-amine
More...

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

D5912_SIGMA [DBID]
D7660_SIGMA [DBID]
D7674_SIGMA [DBID]
ZINC00002209 [DBID]
  • Miscellaneous
    • Compound Source:

      Alkaloid from leaves of Holarrhena floribunda, Holarrhena mitis, Holarrhena congolensis and another Holarrhena sp. (poss. Holarrhena wulfsbergii ), also from Gleditsia triac Zerenex Molecular [ZBioX-0217]
    • Bio Activity:

      Antiasthmatic; Zerenex Molecular [ZBioX-0217]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 306.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 139.1±30.7 °C
Index of Refraction: 1.666
Molar Refractivity: 58.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.42
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.77
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 35.71
Polar Surface Area: 66 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 156.5±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000269 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):  2.565e+004
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55020 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.117E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -7.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8046
   Biowin2 (Non-Linear Model)     :   0.7743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7745  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2221
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8856
 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):  0.0359 Pa (0.000269 mm Hg)
  Log Koa (Koawin est  ): 7.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-005 
       Octanol/air (Koa) model:  7.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00301 
       Mackay model           :  0.00665 
       Octanol/air (Koa) model:  0.000589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.9018 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 0.00483 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8815
      Log Koc:  3.945 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.757E+005  hours   (2.399E+004 days)
    Half-Life from Model Lake :  6.28E+006  hours   (2.617E+005 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       0.021           0.408        1000       
   Water     41.3            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0768          3.24e+003    0          
     Persistence Time: 469 hr




                    

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