Found 164 results

Search term: MF = 'C_{17}H_{18}FN_{3}S'
ChemSpider 2D Image | 1-(4-Fluorophenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione | C17H18FN3S

1-(4-Fluorophenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione

  • Molecular FormulaC17H18FN3S
  • Average mass315.408 Da
  • Monoisotopic mass315.120544 Da
  • ChemSpider ID657277

More details:

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

1-(4-Fluorophenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione [ACD/IUPAC Name]
1-(4-Fluorophényl)-5-(2-phényléthyl)-1,3,5-triazinane-2-thione [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-5-(2-phenylethyl)-1,3,5-triazinan-2-thion [German] [ACD/IUPAC Name]
1,3,5-Triazine-2(1H)-thione, 1-(4-fluorophenyl)tetrahydro-5-(2-phenylethyl)- [ACD/Index Name]
1-(4-fluorophenyl)-5-(2-phenylethyl)-1,3,5-triazaperhydroine-2-thione
1-(4-Fluoro-phenyl)-5-phenethyl-[1,3,5]triazinane-2-thione
667908-54-5 [RN]
AC1LFCSY
AGN-PC-0JVWHK
AKOS001689427
More...

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

AQ-090/41729040 [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: 435.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.1±31.5 °C
    Index of Refraction: 1.671
    Molar Refractivity: 91.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.70
    ACD/KOC (pH 5.5): 372.88
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.26
    ACD/KOC (pH 7.4): 380.50
    Polar Surface Area: 51 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 61.7±5.0 dyne/cm
    Molar Volume: 243.8±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-009  (Modified Grain method)
    Subcooled liquid VP: 2.06E-007 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):  9.019
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -3.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0250
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7334  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0599
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7832
 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):  2.75E-005 Pa (2.06E-007 mm Hg)
  Log Koa (Koawin est  ): 8.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  4.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.798 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  0.00326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 356.7087 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.589 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6690
      Log Koc:  3.825 

 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 = 2.953 (BCF = 897.5)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      130.7  hours   (5.444 days)
    Half-Life from Model Lake :       1574  hours   (65.6 days)

 Removal In Wastewater Treatment:
    Total removal:              67.86  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.12  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00688         0.72         1000       
   Water     4.88            4.32e+003    1000       
   Soil      82              8.64e+003    1000       
   Sediment  13.1            3.89e+004    0          
     Persistence Time: 5.15e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement