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ChemSpider 2D Image | 1-(4-Phenylbutyl)-3-[2-(trifluoromethyl)phenyl]thiourea | C18H19F3N2S

1-(4-Phenylbutyl)-3-[2-(trifluoromethyl)phenyl]thiourea

  • Molecular FormulaC18H19F3N2S
  • Average mass352.417 Da
  • Monoisotopic mass352.122101 Da
  • ChemSpider ID13049634

More details:

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

1-(4-Phenylbutyl)-3-[2-(trifluormethyl)phenyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Phenylbutyl)-3-[2-(trifluoromethyl)phenyl]thiourea [ACD/IUPAC Name]
1-(4-Phénylbutyl)-3-[2-(trifluorométhyl)phényl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(4-phenylbutyl)-N'-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
[(4-phenylbutyl)amino]{[2-(trifluoromethyl)phenyl]amino}methane-1-thione
1-(4-Phenyl-butyl)-3-(2-trifluoromethyl-phenyl)-thiourea
3-(4-PHENYLBUTYL)-1-[2-(TRIFLUOROMETHYL)PHENYL]THIOUREA
847477-41-2 [RN]
MFCD06114626
N-(4-phenylbutyl)-N'-[2-(trifluoromethyl)phenyl]thiourea

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 432.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.4±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3289.32
    ACD/KOC (pH 5.5): 11458.78
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3289.14
    ACD/KOC (pH 7.4): 11458.17
    Polar Surface Area: 56 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 282.9±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-007  (Modified Grain method)
    Subcooled liquid VP: 3.63E-006 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):  1.086
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.832E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -4.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4523
   Biowin2 (Non-Linear Model)     :   0.0693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8004  (months      )
   Biowin4 (Primary Survey Model) :   3.2067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0090
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4163
 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):  0.000484 Pa (3.63E-006 mm Hg)
  Log Koa (Koawin est  ): 10.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0062 
       Octanol/air (Koa) model:  0.00695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.357 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0783 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.228E+004
      Log Koc:  4.718 

 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 = 3.583 (BCF = 3824)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3502  hours   (145.9 days)
    Half-Life from Model Lake : 3.836E+004  hours   (1599 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.105           9.14         1000       
   Water     4.85            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

    Click to predict properties on the Chemicalize site


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