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Search term: MF = 'C_{19}H_{17}NO_{5}S'
ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-methoxy-1-naphthalenesulfonamide | C19H17NO5S

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-methoxy-1-naphthalenesulfonamide

  • Molecular FormulaC19H17NO5S
  • Average mass371.407 Da
  • Monoisotopic mass371.082733 Da
  • ChemSpider ID1061498

More details:

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

1-Naphthalenesulfonamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy- [ACD/Index Name]
4-Methoxynaphthalene-1-sulfonic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)amide
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-méthoxy-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-methoxy-1-naphthalenesulfonamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-methoxy-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
2H,3H-benzo[3,4-e]1,4-dioxin-6-yl[(4-methoxynaphthyl)sulfonyl]amine
632294-07-6 [RN]
MFCD03768565
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxynaphthalene-1-sulfonamide

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

A3137/0132673 [DBID]
ZINC01076453 [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: 560.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.0±32.9 °C
Index of Refraction: 1.664
Molar Refractivity: 98.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 350.95
ACD/KOC (pH 5.5): 2309.21
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 345.19
ACD/KOC (pH 7.4): 2271.30
Polar Surface Area: 82 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 265.6±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-011  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  94.61
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -8.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0079
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0869
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6132
 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):  9.12E-007 Pa (6.84E-009 mm Hg)
  Log Koa (Koawin est  ): 10.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29 
       Octanol/air (Koa) model:  0.0197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.7864 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  794.9
      Log Koc:  2.900 

 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 = 0.820 (BCF = 6.61)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.959E+007  hours   (1.65E+006 days)
    Half-Life from Model Lake : 4.319E+008  hours   (1.8E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0251          0.873        1000       
   Water     27.2            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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