ChemSpider 2D Image | Tiflorex | C12H16F3NS

Tiflorex

  • Molecular FormulaC12H16F3NS
  • Average mass263.322 Da
  • Monoisotopic mass263.095551 Da
  • ChemSpider ID151574

More details:






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

1-(3-(Trifluoromethylthio)phenyl)-2-ethylaminopropane
3845
59173-25-0 [RN]
Benzeneethanamine, N-ethyl-α-methyl-3-[(trifluoromethyl)thio]- [ACD/Index Name]
EG3B69DFQ5
flutiorex
N-Ethyl-1-{3-[(trifluormethyl)sulfanyl]phenyl}-2-propanamin [German] [ACD/IUPAC Name]
N-Ethyl-1-{3-[(trifluoromethyl)sulfanyl]phenyl}-2-propanamine [ACD/IUPAC Name]
N-Éthyl-1-{3-[(trifluorométhyl)sulfanyl]phényl}-2-propanamine [French] [ACD/IUPAC Name]
N-Ethyl-1-{3-[(trifluoromethyl)sulfanyl]phenyl}propan-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SL 72340 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 248.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.3±27.3 °C
Index of Refraction: 1.499
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.20
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 7.00
Polar Surface Area: 37 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 33.4±5.0 dyne/cm
Molar Volume: 226.5±5.0 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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00173  (Modified Grain method)
    Subcooled liquid VP: 0.00373 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):  45.01
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -4.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3103
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0539  (months      )
   Biowin4 (Primary Survey Model) :   3.1682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0091
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2109
 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):  0.497 Pa (0.00373 mm Hg)
  Log Koa (Koawin est  ): 8.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-006 
       Octanol/air (Koa) model:  0.000159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000218 
       Mackay model           :  0.000482 
       Octanol/air (Koa) model:  0.0125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5976 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00035 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.782E+004
      Log Koc:  4.578 

 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 = 2.595 (BCF = 393.3)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1319  hours   (54.97 days)
    Half-Life from Model Lake : 1.453E+004  hours   (605.4 days)

 Removal In Wastewater Treatment:
    Total removal:              44.21  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           4.04         1000       
   Water     12.6            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  7.39            1.3e+004     0          
     Persistence Time: 1.75e+003 hr




                    

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