ChemSpider 2D Image | 1-[(2,5-Dimethoxyphenyl)carbamothioyl]-4-piperidinecarboxamide | C15H21N3O3S

1-[(2,5-Dimethoxyphenyl)carbamothioyl]-4-piperidinecarboxamide

  • Molecular FormulaC15H21N3O3S
  • Average mass323.410 Da
  • Monoisotopic mass323.130371 Da
  • ChemSpider ID695864

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

1-[(2,5-Dimethoxyphenyl)carbamothioyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(2,5-Dimethoxyphenyl)carbamothioyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(2,5-Diméthoxyphényl)carbamothioyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-[(2,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide
4-Piperidinecarboxamide, 1-[[(2,5-dimethoxyphenyl)amino]thioxomethyl]- [ACD/Index Name]
1-(2,5-Dimethoxy-phenylthiocarbamoyl)-piperidine-4-carboxylic acid amide
1-{[(2,5-dimethoxyphenyl)amino]carbonothioyl}-4-piperidinecarboxamide
1-{[(2,5-dimethoxyphenyl)amino]carbonothioyl}piperidine-4-carboxamide
1-{[(2,5-dimethoxyphenyl)amino]thioxomethyl}piperidine-4-carboxamide
433323-73-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04952252 [DBID]
ZINC00299372 [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: 527.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.8±32.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 89.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.29
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.82
    ACD/KOC (pH 5.5): 73.10
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 2.82
    ACD/KOC (pH 7.4): 73.10
    Polar Surface Area: 109 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 250.4±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-010  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  1062
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -14.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2777
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5105
   Biowin6 (MITI Non-Linear Model):   0.2354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8297
 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):  5.01E-006 Pa (3.76E-008 mm Hg)
  Log Koa (Koawin est  ): 15.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.1893 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.484 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.7
      Log Koc:  2.008 

 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 = 0.134 (BCF = 1.362)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.578E+012  hours   (1.907E+011 days)
    Half-Life from Model Lake : 4.994E+013  hours   (2.081E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.86e-008       0.849        1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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