ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-naphthalenesulfonamide | C18H15NO4S

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

  • Molecular FormulaC18H15NO4S
  • Average mass341.381 Da
  • Monoisotopic mass341.072174 Da
  • ChemSpider ID608383

More details:

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

2-Naphthalenesulfonamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-naphthalenesulfonamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
Naphthalene-2-sulfonic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
2H,3H-benzo[3,4-e]1,4-dioxan-6-yl(2-naphthylsulfonyl)amine
98341-69-6 [RN]
N-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalene-2-sulfonamide

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

BAS 01927094 [DBID]
BIM-0046221.P001 [DBID]
CBMicro_046380 [DBID]
ZINC00075293 [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: 534.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.9±32.9 °C
    Index of Refraction: 1.688
    Molar Refractivity: 92.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 399.04
    ACD/KOC (pH 5.5): 2531.29
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 382.29
    ACD/KOC (pH 7.4): 2425.02
    Polar Surface Area: 73 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 241.6±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-010  (Modified Grain method)
    Subcooled liquid VP: 2.73E-008 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):  168.7
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.79 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 :   4.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.349E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -7.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1097
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1850
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8070
 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):  3.64E-006 Pa (2.73E-008 mm Hg)
  Log Koa (Koawin est  ): 9.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  0.000968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.0719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.3114 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 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): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1072
      Log Koc:  3.030 

 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 = 0.758 (BCF = 5.727)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.249E+006  hours   (9.371E+004 days)
    Half-Life from Model Lake : 2.453E+007  hours   (1.022E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.0412          0.905        1000       
   Water     30.8            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 884 hr

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