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Search term: MZABAGHILOTTOD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | BW-A 78U | C13H12FN5

BW-A 78U

  • Molecular FormulaC13H12FN5
  • Average mass257.266 Da
  • Monoisotopic mass257.107666 Da
  • ChemSpider ID113340

More details:

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

101155-02-6 [RN]
9-(2-Fluorbenzyl)-N-methyl-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(2-Fluorobenzyl)-N-methyl-9H-purin-6-amine [ACD/IUPAC Name]
9-(2-Fluorobenzyl)-N-méthyl-9H-purin-6-amine [French] [ACD/IUPAC Name]
9-[(2-fluorophenyl)methyl]-N-methyl-9H-purin-6-amine
9-[(2-fluorophenyl)methyl]-N-methylpurin-6-amine
9H-Purin-6-amine, 9-[(2-fluorophenyl)methyl]-N-methyl- [ACD/Index Name]
BW-A 78U
[9-(2-Fluoro-benzyl)-9H-purin-6-yl]-methyl-amine
101190-60-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4517870 [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: 477.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 242.8±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 70.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 32.81
    ACD/KOC (pH 5.5): 390.74
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.33
    ACD/KOC (pH 7.4): 516.10
    Polar Surface Area: 56 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 188.1±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) =  2.28
    Log Kow (Exper. database match) =  1.86
       Exper. Ref:  Daylight (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  555.9
       log Kow used: 1.86 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.058E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (exp database)
  Log Kaw used:  -10.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4187
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0887  (months      )
   Biowin4 (Primary Survey Model) :   3.3816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1995
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1012
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.1744 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3236
      Log Koc:  3.510 

 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 = 0.732 (BCF = 5.398)
       log Kow used: 1.86 (expkow database)

 Volatilization from Water:
    Henry LC:  3.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.029E+009  hours   (1.262E+008 days)
    Half-Life from Model Lake : 3.305E+010  hours   (1.377E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       4.24e-006       1.25         1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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