ChemSpider 2D Image | N-{1-[(2-Methoxyethyl)carbamothioyl]-4-piperidinyl}-4-(2-methyl-2-propanyl)benzamide | C20H31N3O2S

N-{1-[(2-Methoxyethyl)carbamothioyl]-4-piperidinyl}-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC20H31N3O2S
  • Average mass377.544 Da
  • Monoisotopic mass377.213684 Da
  • ChemSpider ID2469645

More details:

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

Benzamide, 4-(1,1-dimethylethyl)-N-[1-[[(2-methoxyethyl)amino]thioxomethyl]-4-piperidinyl]- [ACD/Index Name]
N-{1-[(2-Methoxyethyl)carbamothioyl]-4-piperidinyl}-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-{1-[(2-Methoxyethyl)carbamothioyl]-4-piperidinyl}-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-{1-[(2-Méthoxyéthyl)carbamothioyl]-4-pipéridinyl}-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
4-tert-Butyl-N-[1-(2-methoxy-ethylthiocarbamoyl)-piperidin-4-yl]-benzamide
4-TERT-BUTYL-N-{1-[(2-METHOXYETHYL)CARBAMOTHIOYL]PIPERIDIN-4-YL}BENZAMIDE

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

ASN 06236320 [DBID]
ZINC04888583 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.577
Molar Refractivity: 109.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.09
ACD/KOC (pH 5.5): 844.61
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.10
ACD/KOC (pH 7.4): 844.63
Polar Surface Area: 86 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 330.7±5.0 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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-011  (Modified Grain method)
    Subcooled liquid VP: 6.24E-009 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):  8.996
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.513E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -12.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4568
   Biowin2 (Non-Linear Model)     :   0.1069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0356  (months      )
   Biowin4 (Primary Survey Model) :   3.5507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1360
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9798
 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):  8.32E-007 Pa (6.24E-009 mm Hg)
  Log Koa (Koawin est  ): 15.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61 
       Octanol/air (Koa) model:  1.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.3847 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1278
      Log Koc:  3.106 

 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 = 1.708 (BCF = 51.02)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.489E+011  hours   (1.037E+010 days)
    Half-Life from Model Lake : 2.716E+012  hours   (1.132E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       4.83e-006       1.2          1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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