ChemSpider 2D Image | MFCD00047152 | C9H12N4O

MFCD00047152

  • Molecular FormulaC9H12N4O
  • Average mass192.218 Da
  • Monoisotopic mass192.101105 Da
  • ChemSpider ID71864

More details:

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

1H-purine, 6-butoxy-
226-708-1 [EINECS]
5454-70-6 [RN]
6-butoxy-1h-purine
6-Butoxy-7H-purin [German] [ACD/IUPAC Name]
6-Butoxy-7H-purine [ACD/IUPAC Name]
6-Butoxy-7H-purine [French] [ACD/IUPAC Name]
6-butoxy-9H-purine
6-n-Butoxypurine
7H-Purine, 6-butoxy- [ACD/Index Name]
More...

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

B1128_SIGMA [DBID]
ZINC05009412 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 426.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 153.7±13.4 °C
    Index of Refraction: 1.605
    Molar Refractivity: 53.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.98
    ACD/KOC (pH 5.5): 93.55
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.94
    ACD/KOC (pH 7.4): 92.69
    Polar Surface Area: 64 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 155.1±3.0 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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-007  (Modified Grain method)
    Subcooled liquid VP: 7.03E-006 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):  4607
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -7.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8964
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0146  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9166  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5006
   Biowin6 (MITI Non-Linear Model):   0.4619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5039
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000937 Pa (7.03E-006 mm Hg)
  Log Koa (Koawin est  ): 9.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.000371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.104 
       Mackay model           :  0.204 
       Octanol/air (Koa) model:  0.0288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3448 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.36
      Log Koc:  1.727 

 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 = 0.217 (BCF = 1.648)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.234E+006  hours   (1.347E+005 days)
    Half-Life from Model Lake : 3.528E+007  hours   (1.47E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00603         1.21         1000       
   Water     33.1            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 607 hr

    Click to predict properties on the Chemicalize site


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