ChemSpider 2D Image | 6-Chloro-9-(4-methoxyphenyl)-9H-purine | C12H9ClN4O

6-Chloro-9-(4-methoxyphenyl)-9H-purine

  • Molecular FormulaC12H9ClN4O
  • Average mass260.679 Da
  • Monoisotopic mass260.046478 Da
  • ChemSpider ID87388

More details:

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

21313-95-1 [RN]
6-Chlor-9-(4-methoxyphenyl)-9H-purin [German] [ACD/IUPAC Name]
6-Chloro-9-(4-methoxyphenyl)-9H-purine [ACD/IUPAC Name]
6-Chloro-9-(4-méthoxyphényl)-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 6-chloro-9- (p-methoxyphenyl)-
9H-Purine, 6-chloro-9-(4-methoxyphenyl)- [ACD/Index Name]
5-26-11-00214 [Beilstein]
5357-43-7 [RN]
6-chloro-9-(4-methoxyphenyl)purine
6-Chloro-9-(p-methoxyphenyl)purine
More...

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

BRN 2986456 [DBID]
NSC 89517 [DBID]
NSC89517 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 448.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 224.8±31.5 °C
Index of Refraction: 1.693
Molar Refractivity: 69.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 28.98
ACD/KOC (pH 5.5): 387.40
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 28.98
ACD/KOC (pH 7.4): 387.41
Polar Surface Area: 53 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 180.1±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 9.38E-007 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):  771.1
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  593.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.163E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -10.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5729
   Biowin2 (Non-Linear Model)     :   0.3869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1877
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0403
 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):  0.000125 Pa (9.38E-007 mm Hg)
  Log Koa (Koawin est  ): 11.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.657 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5166 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  531.2
      Log Koc:  2.725 

 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 = 0.587 (BCF = 3.862)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.726E+008  hours   (1.969E+007 days)
    Half-Life from Model Lake : 5.156E+009  hours   (2.148E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       4.7e-005        6.18         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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