ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yloxy)-N-(3-methylbutyl)-1-propanesulfonamide | C15H23NO5S

3-(1,3-Benzodioxol-5-yloxy)-N-(3-methylbutyl)-1-propanesulfonamide

  • Molecular FormulaC15H23NO5S
  • Average mass329.412 Da
  • Monoisotopic mass329.129700 Da
  • ChemSpider ID21067293

More details:






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

1-Propanesulfonamide, 3-(1,3-benzodioxol-5-yloxy)-N-(3-methylbutyl)- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yloxy)-N-(3-methylbutyl)-1-propanesulfonamide [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yloxy)-N-(3-méthylbutyl)-1-propanesulfonamide [French] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yloxy)-N-(3-methylbutyl)-1-propansulfonamid [German] [ACD/IUPAC Name]
3-(1,3-benzodioxol-5-yloxy)-N-(3-methylbutyl)propane-1-sulfonamide
3-(2H-1,3-benzodioxol-5-yloxy)-N-(3-methylbutyl)propane-1-sulfonamide
3-(benzo[d][1,3]dioxol-5-yloxy)-N-isopentylpropane-1-sulfonamide
946285-94-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 465.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.2±29.3 °C
Index of Refraction: 1.534
Molar Refractivity: 84.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.40
ACD/KOC (pH 5.5): 567.49
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.39
ACD/KOC (pH 7.4): 567.43
Polar Surface Area: 82 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 270.4±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-008  (Modified Grain method)
    Subcooled liquid VP: 1.18E-006 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):  7.378
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.845E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9865
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5594
   Biowin6 (MITI Non-Linear Model):   0.4176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7688
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 11.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.9951 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7506
      Log Koc:  3.875 

 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 = 2.048 (BCF = 111.7)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.302E+006  hours   (3.459E+005 days)
    Half-Life from Model Lake : 9.057E+007  hours   (3.774E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.00174         1.08         1000       
   Water     11.7            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1               8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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