ChemSpider 2D Image | N-(2,4-Dimethoxyphenyl)-4-(4-fluorobenzoyl)-1-piperidinecarbothioamide | C21H23FN2O3S

N-(2,4-Dimethoxyphenyl)-4-(4-fluorobenzoyl)-1-piperidinecarbothioamide

  • Molecular FormulaC21H23FN2O3S
  • Average mass402.482 Da
  • Monoisotopic mass402.141327 Da
  • ChemSpider ID1189095

More details:

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

1-Piperidinecarbothioamide, N-(2,4-dimethoxyphenyl)-4-(4-fluorobenzoyl)- [ACD/Index Name]
N-(2,4-Dimethoxyphenyl)-4-(4-fluorbenzoyl)-1-piperidincarbothioamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-4-(4-fluorobenzoyl)-1-piperidinecarbothioamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-4-(4-fluorobenzoyl)-1-pipéridinecarbothioamide [French] [ACD/IUPAC Name]
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid (2,4-dimethoxy-phenyl)-amide

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

ASN 06584598 [DBID]
ZINC01336943 [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: 541.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.5±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.75
ACD/KOC (pH 5.5): 1498.29
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.75
ACD/KOC (pH 7.4): 1498.29
Polar Surface Area: 83 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 313.2±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  9.133
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.745E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -11.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2267
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7099  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3166
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0354
 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):  3.91E-006 Pa (2.93E-008 mm Hg)
  Log Koa (Koawin est  ): 15.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.1893 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.654 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1407
      Log Koc:  3.148 

 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 = 1.632 (BCF = 42.86)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.977E+009  hours   (2.074E+008 days)
    Half-Life from Model Lake :  5.43E+010  hours   (2.262E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.69e-005       0.855        1000       
   Water     3.94            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.32            3.89e+004    0          
     Persistence Time: 8.2e+003 hr

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