Found 2061 results

Search term: MF = 'C_{15}H_{22}N_{4}O_{4}S'
ChemSpider 2D Image | 1-{2-[(2-Methyl-5-sulfamoylphenyl)amino]-2-oxoethyl}-4-piperidinecarboxamide | C15H22N4O4S

1-{2-[(2-Methyl-5-sulfamoylphenyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

  • Molecular FormulaC15H22N4O4S
  • Average mass354.425 Da
  • Monoisotopic mass354.136169 Da
  • ChemSpider ID4100122

More details:

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

1-{2-[(2-Methyl-5-sulfamoylphenyl)amino]-2-oxoethyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{2-[(2-Methyl-5-sulfamoylphenyl)amino]-2-oxoethyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{2-[(2-Méthyl-5-sulfamoylphényl)amino]-2-oxoéthyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-Piperidineacetamide, 4-(aminocarbonyl)-N-[5-(aminosulfonyl)-2-methylphenyl]- [ACD/Index Name]
1-[(2-Methyl-5-sulfamoyl-phenylcarbamoyl)-methyl]-piperidine-4-carboxylic acid amide
1-[2-(2-METHYL-5-SULFAMOYLANILINO)-2-OXOETHYL]PIPERIDINE-4-CARBOXAMIDE
1-{[(2-METHYL-5-SULFAMOYLPHENYL)CARBAMOYL]METHYL}PIPERIDINE-4-CARBOXAMIDE
1-{[N-(6-methyl-3-sulfamoylphenyl)carbamoyl]methyl}piperidine-4-carboxamide
1-{2-[(2-methyl-5-sulfamoylphenyl)amino]-2-oxoethyl}piperidine-4-carboxamide

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

A3555/0150728 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.611
Molar Refractivity: 90.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.13
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.48
Polar Surface Area: 144 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 259.7±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-014  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  1812
       log Kow used: -0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8304e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -16.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8485
   Biowin2 (Non-Linear Model)     :   0.8472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9779  (months      )
   Biowin4 (Primary Survey Model) :   3.3907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0330
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4472
 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):  3.19E-009 Pa (2.39E-011 mm Hg)
  Log Koa (Koawin est  ): 15.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  941 
       Octanol/air (Koa) model:  526 
   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 = 110.4349 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 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    :  771.5
      Log Koc:  2.887 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.414E+014  hours   (3.506E+013 days)
    Half-Life from Model Lake : 9.179E+015  hours   (3.825E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.06e-006       2.32         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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