ChemSpider 2D Image | 1-({[4-(3,4-Dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)-4-piperidinecarboxamide | C21H23F3N4O4S

1-({[4-(3,4-Dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)-4-piperidinecarboxamide

  • Molecular FormulaC21H23F3N4O4S
  • Average mass484.492 Da
  • Monoisotopic mass484.139221 Da
  • ChemSpider ID986799

More details:

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

1-({[4-(3,4-Dimethoxyphenyl)-6-(trifluormethyl)-2-pyrimidinyl]sulfanyl}acetyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-({[4-(3,4-Dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(2-{[4-(3,4-Diméthoxyphényl)-6-(trifluorométhyl)-2-pyrimidinyl]sulfanyl}acétyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-[[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetyl]- [ACD/Index Name]
1-({[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetyl)piperidine-4-carboxamide
1-{2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetyl}piperidine-4-carboxamide
1-{2-[4-(3,4-Dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetyl}-piperidine-4-carboxylic acid amide

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

BAS 03613370 [DBID]
ZINC00919926 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 676.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.7±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.14
ACD/KOC (pH 5.5): 548.83
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 47.14
ACD/KOC (pH 7.4): 548.83
Polar Surface Area: 133 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 340.3±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-011 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):  54.09
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.239E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -16.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6806
   Biowin2 (Non-Linear Model)     :   0.5838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3909  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1411
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8991
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 17.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  1.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4100 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.125 Hrs
   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    :  6.383E+004
      Log Koc:  4.805 

 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 = 0.401 (BCF = 2.517)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.14E+014  hours   (3.808E+013 days)
    Half-Life from Model Lake : 9.971E+015  hours   (4.155E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.57e-006       4.25         1000       
   Water     39.1            4.32e+003    1000       
   Soil      60.8            8.64e+003    1000       
   Sediment  0.0984          3.89e+004    0          
     Persistence Time: 1.99e+003 hr

Click to predict properties on the Chemicalize site


Advertisement