Found 7 results

Search term: MF = 'C_{21}H_{24}F_{3}N_{3}S'

ChemSpider 2D Image | 1-Cyclohexyl-1-[2-(4-pyridinyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea | C21H24F3N3S

1-Cyclohexyl-1-[2-(4-pyridinyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

  • Molecular FormulaC21H24F3N3S
  • Average mass407.496 Da
  • Monoisotopic mass407.164307 Da
  • ChemSpider ID2778989

More details:






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

1-Cyclohexyl-1-[2-(4-pyridinyl)ethyl]-3-[3-(trifluormethyl)phenyl]thioharnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-1-[2-(4-pyridinyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea [ACD/IUPAC Name]
1-Cyclohexyl-1-[2-(4-pyridinyl)éthyl]-3-[3-(trifluorométhyl)phényl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-cyclohexyl-N-[2-(4-pyridinyl)ethyl]-N'-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-cyclohexyl-N-(2-pyridin-4-ylethyl)-N'-[3-(trifluoromethyl)phenyl]thiourea

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

Density: 1.3±0.1 g/cm3
Boiling Point: 494.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.6±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 108.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2181.97
ACD/KOC (pH 5.5): 6679.11
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5095.36
ACD/KOC (pH 7.4): 15597.13
Polar Surface Area: 60 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 322.2±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-009  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  5.408
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049719 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.204E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -7.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1434
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1844
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5106
 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):  3.43E-005 Pa (2.57E-007 mm Hg)
  Log Koa (Koawin est  ): 13.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0875 
       Octanol/air (Koa) model:  4.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5686 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.746E+004
      Log Koc:  4.942 

 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 = 3.821 (BCF = 6627)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.269E+006  hours   (5.29E+004 days)
    Half-Life from Model Lake : 1.385E+007  hours   (5.77E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.00437         4.79         1000       
   Water     1.44            4.32e+003    1000       
   Soil      60.6            8.64e+003    1000       
   Sediment  38              3.89e+004    0          
     Persistence Time: 1.16e+004 hr




                    

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