ChemSpider 2D Image | 1-{1-[(3,4-Dichlorophenyl)sulfonyl]-4-piperidinyl}-N-{[6-(1H-pyrazol-1-yl)-2-pyridinyl]methyl}methanamine | C21H23Cl2N5O2S

1-{1-[(3,4-Dichlorophenyl)sulfonyl]-4-piperidinyl}-N-{[6-(1H-pyrazol-1-yl)-2-pyridinyl]methyl}methanamine

  • Molecular FormulaC21H23Cl2N5O2S
  • Average mass480.411 Da
  • Monoisotopic mass479.094940 Da
  • ChemSpider ID9973585

More details:

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

1-{1-[(3,4-Dichlorophenyl)sulfonyl]-4-piperidinyl}-N-{[6-(1H-pyrazol-1-yl)-2-pyridinyl]methyl}methanamine [ACD/IUPAC Name]
1-{1-[(3,4-Dichlorophényl)sulfonyl]-4-pipéridinyl}-N-{[6-(1H-pyrazol-1-yl)-2-pyridinyl]méthyl}méthanamine [French] [ACD/IUPAC Name]
1-{1-[(3,4-dichlorophenyl)sulfonyl]piperidin-4-yl}-N-{[6-(1H-pyrazol-1-yl)pyridin-2-yl]methyl}methanamine
1-{1-[(3,4-Dichlorphenyl)sulfonyl]-4-piperidinyl}-N-{[6-(1H-pyrazol-1-yl)-2-pyridinyl]methyl}methanamin [German] [ACD/IUPAC Name]
2-Pyridinemethanamine, N-[[1-[(3,4-dichlorophenyl)sulfonyl]-4-piperidinyl]methyl]-6-(1H-pyrazol-1-yl)- [ACD/Index Name]
[1-(3,4-Dichloro-benzenesulfonyl)-piperidin-4-ylmethyl]-(6-pyrazol-1-yl-pyridin-2-ylmethyl)-amine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 637.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.5±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 125.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 8.40
ACD/KOC (pH 5.5): 43.15
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 357.02
ACD/KOC (pH 7.4): 1834.01
Polar Surface Area: 89 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 331.0±7.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  21.81
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.174E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -17.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1533
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5346  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5459
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4309
 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):  7.43E-009 Pa (5.57E-011 mm Hg)
  Log Koa (Koawin est  ): 20.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  404 
       Octanol/air (Koa) model:  8.3E+007 
   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 = 147.8573 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 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    :  1.587E+006
      Log Koc:  6.200 

 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 = 1.689 (BCF = 48.87)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.41E+016  hours   (5.876E+014 days)
    Half-Life from Model Lake : 1.538E+017  hours   (6.41E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       5.25e-009       1.74         1000       
   Water     6.25            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.228           3.89e+004    0          
     Persistence Time: 6.77e+003 hr

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