ChemSpider 2D Image | N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2,5-diethoxy-4-tetrazol-1-yl-benzenesulfonamide | C21H27N5O6S

N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2,5-diethoxy-4-tetrazol-1-yl-benzenesulfonamide

  • Molecular FormulaC21H27N5O6S
  • Average mass477.534 Da
  • Monoisotopic mass477.168213 Da
  • ChemSpider ID1183150

More details:

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

Benzenesulfonamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-diethoxy-4-(1H-tetrazol-1-yl)- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,5-diethoxy-4-(1H-tetrazol-1-yl)benzenesulfonamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2,5-diéthoxy-4-(1H-tétrazol-1-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,5-diethoxy-4-(1H-tetrazol-1-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2,5-diethoxy-4-tetrazol-1-yl-benzenesulfonamide

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

ASN 04886959 [DBID]
MLS000123110 [DBID]
SMR000123809 [DBID]
ZINC01325348 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.5±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 122.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.09
ACD/KOC (pH 5.5): 471.11
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.91
ACD/KOC (pH 7.4): 468.96
Polar Surface Area: 135 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 357.2±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-014  (Modified Grain method)
    Subcooled liquid VP: 3.22E-011 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):  19.02
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.431E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -16.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1025
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8365  (months      )
   Biowin4 (Primary Survey Model) :   3.3987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2159
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6135
 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):  4.29E-009 Pa (3.22E-011 mm Hg)
  Log Koa (Koawin est  ): 18.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  699 
       Octanol/air (Koa) model:  6.95E+005 
   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 =  79.0687 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.623 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    :  6.053E+006
      Log Koc:  6.782 

 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 = 0.850 (BCF = 7.083)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+015  hours   (6.031E+013 days)
    Half-Life from Model Lake : 1.579E+016  hours   (6.579E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       3.22e-007       3.25         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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