ChemSpider 2D Image | N-[(4-Methylpiperidin-1-yl)carbothioyl]thiophene-2-carboxamide | C12H16N2OS2

N-[(4-Methylpiperidin-1-yl)carbothioyl]thiophene-2-carboxamide

  • Molecular FormulaC12H16N2OS2
  • Average mass268.398 Da
  • Monoisotopic mass268.070404 Da
  • ChemSpider ID724304

More details:

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

2-Thiophenecarboxamide, N-[(4-methyl-1-piperidinyl)thioxomethyl]- [ACD/Index Name]
N-[(4-Methyl-1-piperidinyl)carbonothioyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[(4-Methyl-1-piperidinyl)carbonothioyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[(4-Méthyl-1-pipéridinyl)carbonothioyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[(4-Methylpiperidin-1-yl)carbothioyl]thiophene-2-carboxamide
425427-44-7 [RN]
6184-48-1 [RN]
AC1LGYU5
AGN-PC-0JWO9Q
ARONIS006404
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15392011 [DBID]
BAS 02282297 [DBID]
ZINC00351181 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.614
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.68
    ACD/KOC (pH 5.5): 202.17
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.34
    ACD/KOC (pH 7.4): 196.21
    Polar Surface Area: 93 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 214.3±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 9.05E-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):  19.78
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6233 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -7.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0401
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8714  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2833
   Biowin6 (MITI Non-Linear Model):   0.0950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1061
 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):  0.000121 Pa (9.05E-007 mm Hg)
  Log Koa (Koawin est  ): 11.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.665 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4839 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.7
      Log Koc:  2.416 

 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 = 1.982 (BCF = 95.95)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.642E+006  hours   (1.101E+005 days)
    Half-Life from Model Lake : 2.883E+007  hours   (1.201E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00562         2.39         1000       
   Water     12              900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.828           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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