ChemSpider 2D Image | N-(4-Methyl-2,1,3-benzothiadiazol-5-yl)-2-(3-methyl-1-piperidinyl)acetamide | C15H20N4OS

N-(4-Methyl-2,1,3-benzothiadiazol-5-yl)-2-(3-methyl-1-piperidinyl)acetamide

  • Molecular FormulaC15H20N4OS
  • Average mass304.410 Da
  • Monoisotopic mass304.135773 Da
  • ChemSpider ID2258298

More details:

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

1-Piperidineacetamide, 3-methyl-N-(4-methyl-2,1,3-benzothiadiazol-5-yl)- [ACD/Index Name]
N-(4-Methyl-2,1,3-benzothiadiazol-5-yl)-2-(3-methyl-1-piperidinyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Methyl-2,1,3-benzothiadiazol-5-yl)-2-(3-methyl-1-piperidinyl)acetamide [ACD/IUPAC Name]
N-(4-Méthyl-2,1,3-benzothiadiazol-5-yl)-2-(3-méthyl-1-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
1-Pyridineacetamide, hexahydro-3-methyl-N-(4-methyl-2,1,3-benzothiadiazol-5-yl)-
838875-04-0 [RN]
AC1MGI0B
AGN-PC-0KNFBA
CHEMBL1439597
MLS000719060
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3933/0167425 [DBID]
BAS 12238880 [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: 472.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.7±25.9 °C
Index of Refraction: 1.638
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.47
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 13.40
ACD/KOC (pH 7.4): 163.80
Polar Surface Area: 86 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 242.4±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-010  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  320.4
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4415.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.551E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -10.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6622
   Biowin2 (Non-Linear Model)     :   0.4333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1426  (months      )
   Biowin4 (Primary Survey Model) :   3.2574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0474
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8635
 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):  5.37E-006 Pa (4.03E-008 mm Hg)
  Log Koa (Koawin est  ): 12.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.558 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.8025 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7269
      Log Koc:  3.861 

 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 = 0.704 (BCF = 5.064)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.086E+009  hours   (1.286E+008 days)
    Half-Life from Model Lake : 3.367E+010  hours   (1.403E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       8.18e-005       2.09         1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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