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Search term: MF = 'C_{18}H_{24}N_{4}O_{3}S'
ChemSpider 2D Image | N-[1-(2,6-Dimethyl-4-pyrimidinyl)-4-piperidinyl]-4-methoxybenzenesulfonamide | C18H24N4O3S

N-[1-(2,6-Dimethyl-4-pyrimidinyl)-4-piperidinyl]-4-methoxybenzenesulfonamide

  • Molecular FormulaC18H24N4O3S
  • Average mass376.473 Da
  • Monoisotopic mass376.156921 Da
  • ChemSpider ID4464011

More details:

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

Benzenesulfonamide, N-[1-(2,6-dimethyl-4-pyrimidinyl)-4-piperidinyl]-4-methoxy- [ACD/Index Name]
N-[1-(2,6-Dimethyl-4-pyrimidinyl)-4-piperidinyl]-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-[1-(2,6-Diméthyl-4-pyrimidinyl)-4-pipéridinyl]-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-[1-(2,6-Dimethyl-4-pyrimidinyl)-4-piperidinyl]-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
[1-(2,6-dimethylpyrimidin-4-yl)(4-piperidyl)][(4-methoxyphenyl)sulfonyl]amine
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-methoxybenzene-1-sulfonamide
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-methoxybenzenesulfonamide

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

A4018/0171371 [DBID]
ZINC04770828 [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: 565.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.7±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.86
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 2.23
ACD/KOC (pH 7.4): 27.44
Polar Surface Area: 93 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 286.7±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  26.54
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  920.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.725E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -11.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6043
   Biowin2 (Non-Linear Model)     :   0.2391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9046  (months      )
   Biowin4 (Primary Survey Model) :   2.9566  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0817
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8016
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 14.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  52.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.0059 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3489
      Log Koc:  3.543 

 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 = 1.290 (BCF = 19.5)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.618E+010  hours   (1.091E+009 days)
    Half-Life from Model Lake : 2.856E+011  hours   (1.19E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       1.93e-005       1.47         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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