ChemSpider 2D Image | 9-Butyl-6-chloro-9H-purine | C9H11ClN4

9-Butyl-6-chloro-9H-purine

  • Molecular FormulaC9H11ClN4
  • Average mass210.663 Da
  • Monoisotopic mass210.067230 Da
  • ChemSpider ID197990

More details:

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

5444-83-7 [RN]
9-Butyl-6-chlor-9H-purin [German] [ACD/IUPAC Name]
9-Butyl-6-chloro-9H-purine [ACD/IUPAC Name]
9-Butyl-6-chloro-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 9-butyl-6-chloro- [ACD/Index Name]
63059-34-7 [RN]
9-butyl-6-chloropurine
MFCD22207693

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

NSC19206 [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: 347.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 164.2±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 56.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.37
ACD/KOC (pH 5.5): 234.46
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.37
ACD/KOC (pH 7.4): 234.48
Polar Surface Area: 44 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 153.8±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-006  (Modified Grain method)
    Subcooled liquid VP: 4.35E-005 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):  1020
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1974.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.044E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -4.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5733
   Biowin2 (Non-Linear Model)     :   0.4614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8254  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2567
   Biowin6 (MITI Non-Linear Model):   0.0974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0764
 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):  0.0058 Pa (4.35E-005 mm Hg)
  Log Koa (Koawin est  ): 6.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  9.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  7.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2026 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.3
      Log Koc:  2.323 

 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 = 0.722 (BCF = 5.274)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1837  hours   (76.54 days)
    Half-Life from Model Lake : 2.016E+004  hours   (840 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.857           8.79         1000       
   Water     32.8            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.0998          3.24e+003    0          
     Persistence Time: 424 hr

Click to predict properties on the Chemicalize site


Advertisement