ChemSpider 2D Image | 3-(Hydroxymethyl)-N-(4-isopropylphenyl)-1-piperidinecarbothioamide | C16H24N2OS

3-(Hydroxymethyl)-N-(4-isopropylphenyl)-1-piperidinecarbothioamide

  • Molecular FormulaC16H24N2OS
  • Average mass292.440 Da
  • Monoisotopic mass292.160919 Da
  • ChemSpider ID4073199

More details:

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

1-Piperidinecarbothioamide, 3-(hydroxymethyl)-N-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
3-(Hydroxymethyl)-N-(4-isopropylphenyl)-1-piperidincarbothioamid [German] [ACD/IUPAC Name]
3-(Hydroxymethyl)-N-(4-isopropylphenyl)-1-piperidinecarbothioamide [ACD/IUPAC Name]
3-(Hydroxyméthyl)-N-(4-isopropylphényl)-1-pipéridinecarbothioamide [French] [ACD/IUPAC Name]
3-(Hydroxymethyl)-N-(4-isopropylphenyl)piperidine-1-carbothioamide
3-(hydroxymethyl)-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide
3-(hydroxymethyl)-N-[4-(propan-2-yl)phenyl]piperidine-1-carbothioamide
3-Hydroxymethyl-piperidine-1-carbothioic acid (4-isopropyl-phenyl)-amide
847472-58-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 416.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 205.4±29.3 °C
    Index of Refraction: 1.614
    Molar Refractivity: 88.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.58
    ACD/KOC (pH 5.5): 393.18
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.58
    ACD/KOC (pH 7.4): 393.18
    Polar Surface Area: 68 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 252.6±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
    Subcooled liquid VP: 5.21E-008 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):  173.3
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.396E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -8.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0319
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5838  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2946
   Biowin6 (MITI Non-Linear Model):   0.1193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6359
 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):  6.95E-006 Pa (5.21E-008 mm Hg)
  Log Koa (Koawin est  ): 12.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.432 
       Octanol/air (Koa) model:  0.369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5730 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.6
      Log Koc:  2.081 

 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 = 1.267 (BCF = 18.49)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.448E+007  hours   (1.02E+006 days)
    Half-Life from Model Lake : 2.671E+008  hours   (1.113E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.00573         1.69         1000       
   Water     12.3            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.702           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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