ChemSpider 2D Image | N-(4-Ethoxyphenyl)-2-methoxy-5-(1-methyl-1H-tetrazol-5-yl)benzenesulfonamide | C17H19N5O4S

N-(4-Ethoxyphenyl)-2-methoxy-5-(1-methyl-1H-tetrazol-5-yl)benzenesulfonamide

  • Molecular FormulaC17H19N5O4S
  • Average mass389.429 Da
  • Monoisotopic mass389.115784 Da
  • ChemSpider ID1127569

More details:

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

Benzenesulfonamide, N-(4-ethoxyphenyl)-2-methoxy-5-(1-methyl-1H-tetrazol-5-yl)- [ACD/Index Name]
N-(4-Ethoxyphenyl)-2-methoxy-5-(1-methyl-1H-tetrazol-5-yl)benzenesulfonamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-2-méthoxy-5-(1-méthyl-1H-tétrazol-5-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-2-methoxy-5-(1-methyl-1H-tetrazol-5-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
1-NAPHTHONITRILE,DECAHYDRO-, CIS,TRANS-(8CI)
6240-41-1 [RN]
N-(4-ethoxyphenyl)-2-methoxy-5-(1-methyltetrazol-5-yl)benzenesulfonamide

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

BIM-0003334.P001 [DBID]
CBMicro_003408 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 615.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.0±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 101.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.03
ACD/KOC (pH 5.5): 307.87
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.20
ACD/KOC (pH 7.4): 281.12
Polar Surface Area: 117 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 280.9±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-009 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):  66.84
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.796E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -11.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8260
   Biowin2 (Non-Linear Model)     :   0.8782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2223  (months      )
   Biowin4 (Primary Survey Model) :   3.4401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0522
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3114
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 13.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  3.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4966 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.476E+004
      Log Koc:  4.541 

 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 = 0.857 (BCF = 7.187)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.748E+009  hours   (2.395E+008 days)
    Half-Life from Model Lake : 6.271E+010  hours   (2.613E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.00138         5.4          1000       
   Water     22.8            1.44e+003    1000       
   Soil      77.1            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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