ChemSpider 2D Image | 2-Amino-8-[(4-chlorobenzyl)sulfanyl]-3,7-dihydro-6H-purin-6-one | C12H10ClN5OS

2-Amino-8-[(4-chlorobenzyl)sulfanyl]-3,7-dihydro-6H-purin-6-one

  • Molecular FormulaC12H10ClN5OS
  • Average mass307.759 Da
  • Monoisotopic mass307.029449 Da
  • ChemSpider ID752509

More details:

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

2-Amino-8-[(4-chlorbenzyl)sulfanyl]-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-8-[(4-chlorobenzyl)sulfanyl]-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-8-[(4-chlorobenzyl)sulfanyl]-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
2-Azanyl-8-[(4-Chlorophenyl)methylsulfanyl]-1,9-Dihydropurin-6-One
6H-Purin-6-one, 2-amino-8-[[(4-chlorophenyl)methyl]thio]-3,7-dihydro- [ACD/Index Name]
2-Amino-8-(4-chloro-benzylsulfanyl)-1,9-dihydro-purin-6-one
5RX
CHEMBL276808
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL276808/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 620.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.1±34.3 °C
Index of Refraction: 1.828
Molar Refractivity: 77.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.17
ACD/KOC (pH 5.5): 684.35
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.18
ACD/KOC (pH 7.4): 684.41
Polar Surface Area: 121 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 76.5±7.0 dyne/cm
Molar Volume: 177.0±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-015  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  371.3
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -17.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1849
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1775  (months      )
   Biowin4 (Primary Survey Model) :   3.1300  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3778
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2331
 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):  7.97E-010 Pa (5.98E-012 mm Hg)
  Log Koa (Koawin est  ): 19.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+003 
       Octanol/air (Koa) model:  7.06E+006 
   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 =  65.9563 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.946 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    :  5560
      Log Koc:  3.745 

 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 = 0.629 (BCF = 4.256)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.248E+016  hours   (9.365E+014 days)
    Half-Life from Model Lake : 2.452E+017  hours   (1.022E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.11e-007       3.89         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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