ChemSpider 2D Image | 2,2,5,5-Tetrakis(trifluoromethyl)-2,5-dihydro-1H-pyrrol-3-amine | C8H4F12N2

2,2,5,5-Tetrakis(trifluoromethyl)-2,5-dihydro-1H-pyrrol-3-amine

  • Molecular FormulaC8H4F12N2
  • Average mass356.112 Da
  • Monoisotopic mass356.018280 Da
  • ChemSpider ID24829

More details:

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

1H-Pyrrol-3-amine, 2,5-dihydro-2,2,5,5-tetrakis(trifluoromethyl)- [ACD/Index Name]
2,2,5,5-Tetrakis(trifluormethyl)-2,5-dihydro-1H-pyrrol-3-amin [German] [ACD/IUPAC Name]
2,2,5,5-Tetrakis(trifluoromethyl)-2,5-dihydro-1H-pyrrol-3-amine [ACD/IUPAC Name]
2,2,5,5-Tétrakis(trifluorométhyl)-2,5-dihydro-1H-pyrrol-3-amine [French] [ACD/IUPAC Name]
[2,2,5,5-tetrakis(trifluoromethyl)-3-pyrrolin-3-yl]amine
14372-89-5 [RN]
1H-IMIDAZOL-4-AMINE,2,5-DIHYDRO-2,2,5,5-TETRAKIS(TRIFLUOROMETHYL)-
2,2,5,5-tetrakis(trifluoromethyl)-1H-pyrrol-3-amine
23757-42-8 [RN]
midaflur [INN] [USAN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 185.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 66.2±27.3 °C
Index of Refraction: 1.334
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 307.70
ACD/KOC (pH 5.5): 1996.74
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 367.65
ACD/KOC (pH 7.4): 2385.80
Polar Surface Area: 38 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 20.0±3.0 dyne/cm
Molar Volume: 212.7±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06  (Modified Grain method)
    Subcooled liquid VP: 1.3 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):  1086
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.574E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -2.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5639
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.0150  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0160  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0692
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4487
 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):  173 Pa (1.3 mm Hg)
  Log Koa (Koawin est  ): 4.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-008 
       Octanol/air (Koa) model:  2.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-007 
       Mackay model           :  1.38E-006 
       Octanol/air (Koa) model:  1.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1400 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.462 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1E-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 = 0.857 (BCF = 7.199)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.76  hours   (1.657 days)
    Half-Life from Model Lake :        592  hours   (24.67 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:                1.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.286           4.77         1000       
   Water     28.9            4.32e+003    1000       
   Soil      70.7            8.64e+003    1000       
   Sediment  0.12            3.89e+004    0          
     Persistence Time: 1.2e+003 hr

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