ChemSpider 2D Image | 1-{[2,5-Dimethoxy-4-(1H-tetrazol-1-yl)phenyl]sulfonyl}piperidine | C14H19N5O4S

1-{[2,5-Dimethoxy-4-(1H-tetrazol-1-yl)phenyl]sulfonyl}piperidine

  • Molecular FormulaC14H19N5O4S
  • Average mass353.397 Da
  • Monoisotopic mass353.115784 Da
  • ChemSpider ID4463752

More details:

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

1-{[2,5-Dimethoxy-4-(1H-tetrazol-1-yl)phenyl]sulfonyl}piperidin [German] [ACD/IUPAC Name]
1-{[2,5-Dimethoxy-4-(1H-tetrazol-1-yl)phenyl]sulfonyl}piperidine [ACD/IUPAC Name]
1-{[2,5-Diméthoxy-4-(1H-tétrazol-1-yl)phényl]sulfonyl}pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[[2,5-dimethoxy-4-(1H-tetrazol-1-yl)phenyl]sulfonyl]- [ACD/Index Name]
[(2,5-dimethoxy-4-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]piperidine
1-[2,5-dimethoxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzenesulfonyl]piperidine
1-[2,5-dimethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidine
899370-51-5 [RN]
MFCD07022588

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

A4011/0171024 [DBID]
ZINC04770398 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±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: 1.662
    Molar Refractivity: 88.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.55
    ACD/KOC (pH 5.5): 133.63
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.55
    ACD/KOC (pH 7.4): 133.63
    Polar Surface Area: 108 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 58.3±7.0 dyne/cm
    Molar Volume: 239.7±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-010  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  1328
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3974.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -12.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8431
   Biowin2 (Non-Linear Model)     :   0.9232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1754
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1466
 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):  5.09E-006 Pa (3.82E-008 mm Hg)
  Log Koa (Koawin est  ): 13.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.589 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2752 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.203E+004
      Log Koc:  4.343 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.632E+011  hours   (1.514E+010 days)
    Half-Life from Model Lake : 3.963E+012  hours   (1.651E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.34e-006       7.49         1000       
   Water     42.9            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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