ChemSpider 2D Image | flutonidine | C10H12FN3

flutonidine

  • Molecular FormulaC10H12FN3
  • Average mass193.221 Da
  • Monoisotopic mass193.101532 Da
  • ChemSpider ID59183

More details:

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

1H-Imidazol-2-amine, N-(5-fluoro-2-methylphenyl)-4,5-dihydro- [ACD/Index Name]
28125-87-3 [RN]
flutonidina [Spanish] [INN]
flutonidine [INN]
flutonidine [French] [INN]
N-(5-Fluor-2-methylphenyl)-4,5-dihydro-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
N-(5-Fluoro-2-methylphenyl)-4,5-dihydro-1H-imidazol-2-amine [ACD/IUPAC Name]
N-(5-Fluoro-2-méthylphényl)-4,5-dihydro-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
ZCC19F3X8K
флутонидин [Russian] [INN]
More...

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

3590 [DBID]
ST 600 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 273.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 119.3±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 52.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.42
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.21
Polar Surface Area: 36 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 152.7±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-006  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  3594
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -8.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3335
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1554  (months      )
   Biowin4 (Primary Survey Model) :   3.4055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1026
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3398
 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):  0.00392 Pa (2.94E-005 mm Hg)
  Log Koa (Koawin est  ): 10.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000765 
       Octanol/air (Koa) model:  0.00348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0269 
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  0.218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2118 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1162
      Log Koc:  3.065 

 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 = 0.310 (BCF = 2.04)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.306E+007  hours   (9.606E+005 days)
    Half-Life from Model Lake : 2.515E+008  hours   (1.048E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000356        1.88         1000       
   Water     38.5            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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