ChemSpider 2D Image | 3,4-Dimethoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide | C14H16N2O5S

3,4-Dimethoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide

  • Molecular FormulaC14H16N2O5S
  • Average mass324.352 Da
  • Monoisotopic mass324.078003 Da
  • ChemSpider ID643520

More details:

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

3,4-Dimethoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide [ACD/IUPAC Name]
3,4-Diméthoxy-N-(6-méthoxy-3-pyridinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
3,4-Dimethoxy-N-(6-methoxy-3-pyridinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
3,4-Dimethoxy-N-(6-methoxy-pyridin-3-yl)-benzenesulfonamide
696628-27-0 [RN]
Benzenesulfonamide, 3,4-dimethoxy-N-(6-methoxy-3-pyridinyl)- [ACD/Index Name]
Benzenesulfonamide, 3,4-dimethoxy-N-(6-methoxypyridin-3-yl)-
[(3,4-dimethoxyphenyl)sulfonyl](6-methoxy(3-pyridyl))amine
3,4-dimethoxy-N-(6-methoxy-3-pyridyl)benzenesulfonamide
3,4-dimethoxy-N-(6-methoxypyridin-3-yl)benzene-1-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3606/0152827 [DBID]
BAS 14050864 [DBID]
ZINC00157904 [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: 477.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.6±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.00
ACD/KOC (pH 5.5): 307.48
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.14
ACD/KOC (pH 7.4): 280.24
Polar Surface Area: 95 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 243.8±3.0 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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-009  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  361.8
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  473.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -10.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8343
   Biowin2 (Non-Linear Model)     :   0.9710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0939  (months      )
   Biowin4 (Primary Survey Model) :   3.5924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3499
   Biowin6 (MITI Non-Linear Model):   0.0724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1999
 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):  6.21E-005 Pa (4.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  0.435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.636 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4676 E-12 cm3/molecule-sec
      Half-Life =     0.794 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1742
      Log Koc:  3.241 

 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 = 0.551 (BCF = 3.555)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.831E+009  hours   (7.628E+007 days)
    Half-Life from Model Lake : 1.997E+010  hours   (8.321E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.71e-005       19.1         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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