ChemSpider 2D Image | 1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide | C18H21N7O4S

1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide

  • Molecular FormulaC18H21N7O4S
  • Average mass431.469 Da
  • Monoisotopic mass431.137573 Da
  • ChemSpider ID11112420

More details:






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

1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(1H-tetrazol-1-yl)phenyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(3,5-Diméthyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(1H-tétrazol-1-yl)phényl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-N-[3-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.731
Molar Refractivity: 110.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 49.25
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 49.25
Polar Surface Area: 144 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 66.9±7.0 dyne/cm
Molar Volume: 275.6±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-015  (Modified Grain method)
    Subcooled liquid VP: 5.12E-012 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):  77.29
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6400 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.729E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -19.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8616
   Biowin2 (Non-Linear Model)     :   0.6742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0418  (months      )
   Biowin4 (Primary Survey Model) :   3.2936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2295
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3931
 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):  6.83E-010 Pa (5.12E-012 mm Hg)
  Log Koa (Koawin est  ): 19.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E+003 
       Octanol/air (Koa) model:  8.32E+006 
   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 =  63.5726 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.019 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    :  3.321E+005
      Log Koc:  5.521 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+018  hours   (5.449E+016 days)
    Half-Life from Model Lake : 1.427E+019  hours   (5.944E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.72e-009       4.04         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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