ChemSpider 2D Image | Aftin-4 | C20H28N6O

Aftin-4

  • Molecular FormulaC20H28N6O
  • Average mass368.476 Da
  • Monoisotopic mass368.232452 Da
  • ChemSpider ID4451290

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-({6-[benzyl(methyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)butan-1-ol
(2R)-2-({6-[Benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-1-butanol [German] [ACD/IUPAC Name]
(2R)-2-({6-[Benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-1-butanol [ACD/IUPAC Name]
(2R)-2-({6-[Benzyl(méthyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-1-butanol [French] [ACD/IUPAC Name]
(2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL
(2R)-2-({6-[benzyl(methyl)amino]-9-isopropylpurin-2-yl}amino)butan-1-ol
1-Butanol, 2-[[9-(1-methylethyl)-6-[methyl(phenylmethyl)amino]-9H-purin-2-yl]amino]-, (2R)- [ACD/Index Name]
866893-90-5 [RN]
Aftin-4
(2R)-2-({6-[Benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-1-butanol; Aftin-4
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 580.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 304.8±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 31.46
ACD/KOC (pH 5.5): 180.46
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 463.63
ACD/KOC (pH 7.4): 2659.34
Polar Surface Area: 79 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 303.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-014  (Modified Grain method)
    Subcooled liquid VP: 3.47E-012 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):  3.622
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -13.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4199
   Biowin2 (Non-Linear Model)     :   0.0312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1771  (months      )
   Biowin4 (Primary Survey Model) :   3.0541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4727
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3436
 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):  4.63E-010 Pa (3.47E-012 mm Hg)
  Log Koa (Koawin est  ): 16.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E+003 
       Octanol/air (Koa) model:  1.19E+004 
   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 = 249.8433 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5357
      Log Koc:  3.729 

 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 = 1.464 (BCF = 29.1)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.973E+011  hours   (2.072E+010 days)
    Half-Life from Model Lake : 5.425E+012  hours   (2.26E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.00379         1.03         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.61e+003 hr

Click to predict properties on the Chemicalize site


Advertisement