ChemSpider 2D Image | MFCD07440152 | C8H9ClN4

MFCD07440152

  • Molecular FormulaC8H9ClN4
  • Average mass196.637 Da
  • Monoisotopic mass196.051575 Da
  • ChemSpider ID5487625

More details:

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

2-Chlor-9-isopropyl-9H-purin [German] [ACD/IUPAC Name]
2-chloro-9-(1-methylethyl)-9H-purine
2-Chloro-9-isopropyl-9H-purine [ACD/IUPAC Name]
2-Chloro-9-isopropyl-9H-purine [French] [ACD/IUPAC Name]
890093-94-4 [RN]
9H-Purine, 2-chloro-9-(1-methylethyl)- [ACD/Index Name]
MFCD07440152
2-chloro-9-(propan-2-yl)-9H-purine
2-chloro-9-isopropylpurine
2-chloro-9-propan-2-ylpurine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04243263 [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: 277.4±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 121.6±29.0 °C
    Index of Refraction: 1.679
    Molar Refractivity: 51.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.85
    ACD/KOC (pH 5.5): 123.18
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.85
    ACD/KOC (pH 7.4): 123.18
    Polar Surface Area: 44 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 136.8±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  3656
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.280E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -6.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4715
   Biowin2 (Non-Linear Model)     :   0.1420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0999
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0820
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 7.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  2.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.00165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5992 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.57
      Log Koc:  1.980 

 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 = 0.287 (BCF = 1.938)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+005  hours   (6186 days)
    Half-Life from Model Lake :  1.62E+006  hours   (6.749E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0617          9.3          1000       
   Water     37.6            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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