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ChemSpider 2D Image | N-(3-Butoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide | C15H23NO5S

N-(3-Butoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

  • Molecular FormulaC15H23NO5S
  • Average mass329.412 Da
  • Monoisotopic mass329.129700 Da
  • ChemSpider ID7225424

More details:






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

1,4-Benzodioxin-6-sulfonamide, N-(3-butoxypropyl)-2,3-dihydro- [ACD/Index Name]
N-(3-Butoxypropyl)-2,3-dihydro-1,4-benzodioxin-6-sulfonamid [German] [ACD/IUPAC Name]
N-(3-Butoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide [ACD/IUPAC Name]
N-(3-Butoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide [French] [ACD/IUPAC Name]

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

ZINC07814447 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.1±31.5 °C
Index of Refraction: 1.525
Molar Refractivity: 84.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.26
ACD/KOC (pH 5.5): 752.48
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.26
ACD/KOC (pH 7.4): 752.42
Polar Surface Area: 82 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 274.3±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-008  (Modified Grain method)
    Subcooled liquid VP: 9.56E-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):  1238
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3597e+005 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 :   1.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.017E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -7.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3429
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0915
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6376
 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):  0.000127 Pa (9.56E-007 mm Hg)
  Log Koa (Koawin est  ): 8.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  2.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.653 
       Octanol/air (Koa) model:  0.00229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.6608 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.092 Min
   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): 0.556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.48
      Log Koc:  1.243 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.564E+005  hours   (2.318E+004 days)
    Half-Life from Model Lake : 6.069E+006  hours   (2.529E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0262          0.697        1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0937          8.1e+003     0          
     Persistence Time: 789 hr




                    

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