ChemSpider 2D Image | N-(4-Butylphenyl)-4-hydroxy-1-piperidinecarbothioamide | C16H24N2OS

N-(4-Butylphenyl)-4-hydroxy-1-piperidinecarbothioamide

  • Molecular FormulaC16H24N2OS
  • Average mass292.440 Da
  • Monoisotopic mass292.160919 Da
  • ChemSpider ID1422993

More details:

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

1-Piperidinecarbothioamide, N-(4-butylphenyl)-4-hydroxy- [ACD/Index Name]
N-(4-Butylphenyl)-4-hydroxy-1-piperidincarbothioamid [German] [ACD/IUPAC Name]
N-(4-Butylphenyl)-4-hydroxy-1-piperidinecarbothioamide [ACD/IUPAC Name]
N-(4-Butylphényl)-4-hydroxy-1-pipéridinecarbothioamide [French] [ACD/IUPAC Name]
4-Hydroxy-piperidine-1-carbothioic acid (4-butyl-phenyl)-amide
516459-76-0 [RN]
AC1LXGB9
ADCLQGYYHYQADR-UHFFFAOYSA-N
AGN-PC-0K9FLM
CHEMBL1381973
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42035002 [DBID]
ZINC02191050 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 425.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 211.4±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 88.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 46.24
    ACD/KOC (pH 5.5): 541.30
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 46.24
    ACD/KOC (pH 7.4): 541.30
    Polar Surface Area: 68 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 246.8±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-009  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  150
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0979 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]:  3.617E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -8.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1403
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9612  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.1218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8885
 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):  5.57E-006 Pa (4.18E-008 mm Hg)
  Log Koa (Koawin est  ): 12.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.538 
       Octanol/air (Koa) model:  0.434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.4556 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.5
      Log Koc:  2.129 

 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 = 1.973 (BCF = 94.07)
       log Kow used: 3.47 (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:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.0163          1.64         1000       
   Water     17              360          1000       
   Soil      82.3            720          1000       
   Sediment  0.71            3.24e+003    0          
     Persistence Time: 734 hr

    Click to predict properties on the Chemicalize site


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