ChemSpider 2D Image | 1-Azepanyl{1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-piperidinyl}methanone | C17H27N3O4S

1-Azepanyl{1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-piperidinyl}methanone

  • Molecular FormulaC17H27N3O4S
  • Average mass369.479 Da
  • Monoisotopic mass369.172241 Da
  • ChemSpider ID5758384

More details:






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

1-Azepanyl{1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-piperidinyl}methanon [German] [ACD/IUPAC Name]
1-Azepanyl{1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-piperidinyl}methanone [ACD/IUPAC Name]
1-Azépanyl{1-[(3,5-diméthyl-1,2-oxazol-4-yl)sulfonyl]-4-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-piperidinyl](hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
901230-94-2 [RN]
azepan-1-yl(1-((3,5-dimethylisoxazol-4-yl)sulfonyl)piperidin-4-yl)methanone
Azepan-1-yl-[1-(3,5-dimethyl-isoxazole-4-sulfonyl)-piperidin-4-yl]-methanone
azepan-1-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
azepan-1-yl{1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}methanone
Benzoic acid, 4-(aminomethyl)- (9CI)

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

ZINC04968851 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 578.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.6±32.9 °C
Index of Refraction: 1.551
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.82
ACD/KOC (pH 5.5): 251.22
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.82
ACD/KOC (pH 7.4): 251.22
Polar Surface Area: 92 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 295.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-010  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  64.17
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1248.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -11.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8911
   Biowin2 (Non-Linear Model)     :   0.8331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1788  (months      )
   Biowin4 (Primary Survey Model) :   3.3830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0322
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6360
 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):  3.79E-006 Pa (2.84E-008 mm Hg)
  Log Koa (Koawin est  ): 14.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  34.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9746 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.591E+004
      Log Koc:  4.747 

 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 = 0.983 (BCF = 9.612)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.168E+010  hours   (1.737E+009 days)
    Half-Life from Model Lake : 4.547E+011  hours   (1.895E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       7.89e-006       3.57         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr




                    

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