ChemSpider 2D Image | midaflur | C7H3F12N3

midaflur

  • Molecular FormulaC7H3F12N3
  • Average mass357.100 Da
  • Monoisotopic mass357.013550 Da
  • ChemSpider ID29737

More details:

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

1H-Imidazol-4-amine, 2,5-dihydro-2,2,5,5-tetrakis(trifluoromethyl)- [ACD/Index Name]
2,2,5,5-Tetrakis(trifluormethyl)-2,5-dihydro-1H-imidazol-4-amin [German] [ACD/IUPAC Name]
2,2,5,5-Tetrakis(trifluoromethyl)-2,5-dihydro-1H-imidazol-4-amine [ACD/IUPAC Name]
2,2,5,5-Tétrakis(trifluorométhyl)-2,5-dihydro-1H-imidazol-4-amine [French] [ACD/IUPAC Name]
23757-42-8 [RN]
840CTL676L
midaflur [INN] [USAN]
midaflur [French] [INN]
midaflur [Spanish] [INN]
Midaflurum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2613 [DBID]
EXP 338 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 189.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 68.6±30.1 °C
Index of Refraction: 1.360
Molar Refractivity: 41.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.24
ACD/KOC (pH 5.5): 894.18
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.26
ACD/KOC (pH 7.4): 894.34
Polar Surface Area: 50 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 21.2±7.0 dyne/cm
Molar Volume: 190.1±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) =  2.93
    Log Kow (Exper. database match) =  3.35
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.326  (Modified Grain method)
    Subcooled liquid VP: 0.371 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):  7.73
       log Kow used: 3.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.982E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (exp database)
  Log Kaw used:  -2.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7182
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.0416  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9713  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0268
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3449
 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):  49.5 Pa (0.371 mm Hg)
  Log Koa (Koawin est  ): 5.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-008 
       Octanol/air (Koa) model:  7.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.19E-006 
       Mackay model           :  4.85E-006 
       Octanol/air (Koa) model:  5.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.638E+005
      Log Koc:  5.214 

 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 = 1.879 (BCF = 75.77)
       log Kow used: 3.35 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000188 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.813  hours
    Half-Life from Model Lake :      243.7  hours   (10.15 days)

 Removal In Wastewater Treatment:
    Total removal:              17.26  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.48  percent
    Total to Air:                7.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            1e+005       1000       
   Water     5.91            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.424           3.89e+004    0          
     Persistence Time: 2.86e+003 hr

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