ChemSpider 2D Image | (2S,3S,4R,5R)-3-Amino-5-{6-[(2,5-dichlorobenzyl)amino]-9H-purin-9-yl}-4-hydroxy-N-methyltetrahydro-2-furancarboxamide | C18H19Cl2N7O3


  • Molecular FormulaC18H19Cl2N7O3
  • Average mass452.295 Da
  • Monoisotopic mass451.092651 Da
  • ChemSpider ID8654410
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3S,4R,5R)-3-Amino-5-{6-[(2,5-dichlorbenzyl)amino]-9H-purin-9-yl}-4-hydroxy-N-methyltetrahydro-2-furancarboxamid [German] [ACD/IUPAC Name]
(2S,3S,4R,5R)-3-Amino-5-{6-[(2,5-dichlorobenzyl)amino]-9H-purin-9-yl}-4-hydroxy-N-methyltetrahydro-2-furancarboxamide [ACD/IUPAC Name]
(2S,3S,4R,5R)-3-Amino-5-{6-[(2,5-dichlorobenzyl)amino]-9H-purin-9-yl}-4-hydroxy-N-méthyltétrahydro-2-furanecarboxamide [French] [ACD/IUPAC Name]
CP 532,903

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.783
Molar Refractivity: 108.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.70
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.15
ACD/KOC (pH 7.4): 104.66
Polar Surface Area: 140 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 71.7±7.0 dyne/cm
Molar Volume: 258.0±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-020  (Modified Grain method)
    Subcooled liquid VP: 6.45E-017 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):  37.65
       log Kow used: 0.32 (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 :   1.48E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.797E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -28.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1090
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7730  (months      )
   Biowin4 (Primary Survey Model) :   3.1245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4207
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1676
 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):  8.6E-015 Pa (6.45E-017 mm Hg)
  Log Koa (Koawin est  ): 28.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+008 
       Octanol/air (Koa) model:  8.47E+015 
   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 = 315.1463 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.437 Min
   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    :  241.7
      Log Koc:  2.383 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.413E+026  hours   (3.506E+025 days)
    Half-Life from Model Lake : 9.178E+027  hours   (3.824E+026 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       5.57e-013       0.815        1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.2e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form