ChemSpider 2D Image | Benzenesulfonamide, N-cyclopropyl-2-ethoxy-5-(tetrazol-1-yl)- | C12H15N5O3S

Benzenesulfonamide, N-cyclopropyl-2-ethoxy-5-(tetrazol-1-yl)-

  • Molecular FormulaC12H15N5O3S
  • Average mass309.344 Da
  • Monoisotopic mass309.089569 Da
  • ChemSpider ID626552

More details:

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

Benzenesulfonamide, N-cyclopropyl-2-ethoxy-5-(1H-tetrazol-1-yl)- [ACD/Index Name]
Benzenesulfonamide, N-cyclopropyl-2-ethoxy-5-(tetrazol-1-yl)-
N-Cyclopropyl-2-ethoxy-5-(1H-tetrazol-1-yl)benzenesulfonamide [ACD/IUPAC Name]
N-Cyclopropyl-2-éthoxy-5-(1H-tétrazol-1-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclopropyl-2-ethoxy-5-(1H-tetrazol-1-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
cyclopropyl[(2-ethoxy-5-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amine
MFCD03856275
N-cyclopropyl-2-ethoxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzene-1-sulfonamide
N-cyclopropyl-2-ethoxy-5-(tetrazol-1-yl)benzenesulfonamide

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

A3356/0142436 [DBID]
MLS000531541 [DBID]
SMR000136539 [DBID]
TimTec1_004864 [DBID]
ZINC00116928 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 537.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.0±32.9 °C
    Index of Refraction: 1.720
    Molar Refractivity: 77.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.29
    ACD/KOC (pH 5.5): 41.73
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.29
    ACD/KOC (pH 7.4): 41.72
    Polar Surface Area: 107 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 66.5±7.0 dyne/cm
    Molar Volume: 195.9±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.67E-007 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):  4991
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9272.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.629E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -12.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7322
   Biowin2 (Non-Linear Model)     :   0.7036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1217
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3782
 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):  3.56E-005 Pa (2.67E-007 mm Hg)
  Log Koa (Koawin est  ): 12.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0843 
       Octanol/air (Koa) model:  0.632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1603 E-12 cm3/molecule-sec
      Half-Life =     1.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4245
      Log Koc:  3.628 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.42E+010  hours   (1.841E+009 days)
    Half-Life from Model Lake : 4.821E+011  hours   (2.009E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.69e-006       25.3         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr

    Click to predict properties on the Chemicalize site


    Advertisement