ChemSpider 2D Image | 3-[6-Amino-8-(4-methyl-piperazin-1-yl)-purin-3-yl]-propane-1,2-diol | C13H21N7O2

3-[6-Amino-8-(4-methyl-piperazin-1-yl)-purin-3-yl]-propane-1,2-diol

  • Molecular FormulaC13H21N7O2
  • Average mass307.352 Da
  • Monoisotopic mass307.175659 Da
  • ChemSpider ID2136639

More details:

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

1,2-Propanediol, 3-[6-amino-8-(4-methyl-1-piperazinyl)-3H-purin-3-yl]- [ACD/Index Name]
3-[6-Amino-8-(4-methyl-1-piperazinyl)-3H-purin-3-yl]-1,2-propandiol [German] [ACD/IUPAC Name]
3-[6-Amino-8-(4-methyl-1-piperazinyl)-3H-purin-3-yl]-1,2-propanediol [ACD/IUPAC Name]
3-[6-Amino-8-(4-méthyl-1-pipérazinyl)-3H-purin-3-yl]-1,2-propanediol [French] [ACD/IUPAC Name]
3-[6-Amino-8-(4-methylpiperazin-1-yl)-3H-purin-3-yl]propane-1,2-diol
3-[6-Amino-8-(4-methyl-piperazin-1-yl)-purin-3-yl]-propane-1,2-diol
3-[6-amino-8-(4-methylpiperazin-1-yl)purin-3-yl]propane-1,2-diol
313524-52-6 [RN]

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

AR-471/11107384 [DBID]
BAS 01968329 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 508.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±6.0 kJ/mol
    Flash Point: 261.3±32.9 °C
    Index of Refraction: 1.756
    Molar Refractivity: 79.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -4.28
    ACD/LogD (pH 5.5): -4.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 72.6±7.0 dyne/cm
    Molar Volume: 193.4±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) =  -4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-012  (Modified Grain method)
    Subcooled liquid VP: 2.16E-010 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):  1e+006
       log Kow used: -4.68 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.68  (KowWin est)
  Log Kaw used:  -20.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8673
   Biowin2 (Non-Linear Model)     :   0.4420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2084
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4300
 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):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 15.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.0604 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.332 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.95
      Log Koc:  1.968 

 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: -4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.753E+018  hours   (2.814E+017 days)
    Half-Life from Model Lake : 7.367E+019  hours   (3.07E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.18e-011       0.774        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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