ChemSpider 2D Image | (4-Benzyl-1-piperidinyl)(phenyl)methanethione | C19H21NS

(4-Benzyl-1-piperidinyl)(phenyl)methanethione

  • Molecular FormulaC19H21NS
  • Average mass295.442 Da
  • Monoisotopic mass295.139465 Da
  • ChemSpider ID5661471

More details:

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

(4-Benzyl-1-piperidinyl)(phenyl)methanethione [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl)(phényl)méthanethione [French] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl)(phenyl)methanthion [German] [ACD/IUPAC Name]
Methanethione, phenyl[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
(4-benzylpiperidin-1-yl)(phenyl)methanethione
(4-benzylpiperidin-1-yl)-phenylmethanethione
(4-Benzyl-piperidin-1-yl)-phenyl-methanethione
1-BENZENECARBOTHIOYL-4-BENZYLPIPERIDINE
1-benzothioyl-4-benzylpiperidine
767323-21-7 [RN]

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

ZINC04723637 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 423.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 209.9±24.0 °C
    Index of Refraction: 1.629
    Molar Refractivity: 92.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1258.48
    ACD/KOC (pH 5.5): 5760.49
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1258.56
    ACD/KOC (pH 7.4): 5760.89
    Polar Surface Area: 35 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 260.7±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-007  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  1.375
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.390E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -5.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1279
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0777
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8121
 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):  0.000637 Pa (4.78E-006 mm Hg)
  Log Koa (Koawin est  ): 10.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00471 
       Octanol/air (Koa) model:  0.0199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.614 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0939 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.829E+004
      Log Koc:  4.766 

 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 = 3.795 (BCF = 6237)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4817  hours   (200.7 days)
    Half-Life from Model Lake : 5.269E+004  hours   (2196 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.0469          2.47         1000       
   Water     4.83            900          1000       
   Soil      39.1            1.8e+003     1000       
   Sediment  56.1            8.1e+003     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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