ChemSpider 2D Image | 1'-[(2,4-Dimethoxyphenyl)carbamothioyl]-1,4'-bipiperidine-4'-carboxamide | C20H30N4O3S

1'-[(2,4-Dimethoxyphenyl)carbamothioyl]-1,4'-bipiperidine-4'-carboxamide

  • Molecular FormulaC20H30N4O3S
  • Average mass406.542 Da
  • Monoisotopic mass406.203857 Da
  • ChemSpider ID918509

More details:

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

[1,4'-Bipiperidine]-4'-carboxamide, 1'-[[(2,4-dimethoxyphenyl)amino]thioxomethyl]- [ACD/Index Name]
1'-[(2,4-Dimethoxyphenyl)carbamothioyl]-1,4'-bipiperidin-4'-carboxamid [German] [ACD/IUPAC Name]
1'-[(2,4-Dimethoxyphenyl)carbamothioyl]-1,4'-bipiperidine-4'-carboxamide [ACD/IUPAC Name]
1'-[(2,4-Diméthoxyphényl)carbamothioyl]-1,4'-bipipéridine-4'-carboxamide [French] [ACD/IUPAC Name]
1'-(2,4-Dimethoxy-phenylthiocarbamoyl)-[1,4']bipiperidinyl-4'-carboxylic acid amide
1-[(2,4-dimethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
1'-{[(2,4-dimethoxyphenyl)amino]carbonothioyl}-1,4'-bipiperidine-4'-carboxamide
1-{[(2,4-dimethoxyphenyl)amino]thioxomethyl}-4-piperidylpiperidine-4-carboxamide
433309-93-4 [RN]

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

BAS 04952263 [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: 590.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.6±32.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 113.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.40
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 4.90
    ACD/KOC (pH 7.4): 100.83
    Polar Surface Area: 112 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 320.0±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-012  (Modified Grain method)
    Subcooled liquid VP: 4.84E-010 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):  53.27
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.018E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -16.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8489
   Biowin2 (Non-Linear Model)     :   0.9596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6092  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3322
   Biowin6 (MITI Non-Linear Model):   0.0626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8783
 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):  6.45E-008 Pa (4.84E-010 mm Hg)
  Log Koa (Koawin est  ): 18.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.5 
       Octanol/air (Koa) model:  2.61E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 391.5952 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.666 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1600
      Log Koc:  3.204 

 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 = 0.850 (BCF = 7.077)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.023E+014  hours   (2.093E+013 days)
    Half-Life from Model Lake :  5.48E+015  hours   (2.283E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       3.18e-008       0.655        1000       
   Water     23.1            4.32e+003    1000       
   Soil      76.8            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 3.04e+003 hr

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