ChemSpider 2D Image | CR8 | C24H29N7O

CR8

  • Molecular FormulaC24H29N7O
  • Average mass431.533 Da
  • Monoisotopic mass431.243347 Da
  • ChemSpider ID8400205

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
(2R)-2-[(9-Isopropyl-6-{[4-(2-pyridinyl)benzyl]amino}-9H-purin-2-yl)amino]-1-butanol [German] [ACD/IUPAC Name]
(2R)-2-[(9-Isopropyl-6-{[4-(2-pyridinyl)benzyl]amino}-9H-purin-2-yl)amino]-1-butanol [ACD/IUPAC Name]
(2R)-2-[(9-Isopropyl-6-{[4-(2-pyridinyl)benzyl]amino}-9H-purin-2-yl)amino]-1-butanol [French] [ACD/IUPAC Name]
(2R)-2-[[9-(1-Methylethyl)-6-[[[4-(2-pyridinyl)phenyl]methyl]amino]-9H-purin-2-yl]amino]-butanol-1
(2R)-2-{[9-(propan-2-yl)-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)-9H-purin-2-yl]amino}butan-1-ol
(2R)-2-{[9-isopropyl-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)purin-2-yl]amino}butan-1-ol
(R)-2-(1-Hydroxybut-2-ylamino)-6-[4-(2-pyridyl)phenylmethylamino]-9-iso-propylpurine
(R)-CR8
1-Butanol, 2-[[9-(1-methylethyl)-6-[[[4-(2-pyridinyl)phenyl]methyl]amino]-9H-purin-2-yl]amino]-, (2R)- [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 671.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.8±34.3 °C
Index of Refraction: 1.664
Molar Refractivity: 125.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1213.68
ACD/KOC (pH 5.5): 5280.91
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1499.88
ACD/KOC (pH 7.4): 6526.21
Polar Surface Area: 101 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 338.3±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-018  (Modified Grain method)
    Subcooled liquid VP: 2.01E-015 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):  1.395
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -18.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0788
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9214  (months      )
   Biowin4 (Primary Survey Model) :   3.1191  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7425
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3304
 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):  2.68E-013 Pa (2.01E-015 mm Hg)
  Log Koa (Koawin est  ): 22.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+007 
       Octanol/air (Koa) model:  2.59E+009 
   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 = 248.5031 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 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    :  1.629E+005
      Log Koc:  5.212 

 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 = 1.486 (BCF = 30.59)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+017  hours   (4.566E+015 days)
    Half-Life from Model Lake : 1.195E+018  hours   (4.981E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       4.85e-005       1.03         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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