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ChemSpider 2D Image | 4-Ethoxy-N-(2-furylmethyl)-3-methylbenzenesulfonamide | C14H17NO4S

4-Ethoxy-N-(2-furylmethyl)-3-methylbenzenesulfonamide

  • Molecular FormulaC14H17NO4S
  • Average mass295.354 Da
  • Monoisotopic mass295.087830 Da
  • ChemSpider ID933762

More details:






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

4-Ethoxy-N-(2-furylmethyl)-3-methylbenzenesulfonamide [ACD/IUPAC Name]
4-Éthoxy-N-(2-furylméthyl)-3-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-N-(2-furylmethyl)-3-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-Ethoxy-N-furan-2-ylmethyl-3-methyl-benzenesulfonamide
Benzenesulfonamide, 4-ethoxy-N-(2-furanylmethyl)-3-methyl- [ACD/Index Name]
[(4-ethoxy-3-methylphenyl)sulfonyl](2-furylmethyl)amine
4-ethoxy-N-(furan-2-ylmethyl)-3-methylbenzenesulfonamide
801224-85-1 [RN]

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

BAS 09620800 [DBID]
ZINC00816461 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 446.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.7±31.5 °C
Index of Refraction: 1.551
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.25
ACD/KOC (pH 5.5): 1066.46
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.20
ACD/KOC (pH 7.4): 1065.99
Polar Surface Area: 77 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 240.3±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-007  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  33.57
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -6.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7935
   Biowin2 (Non-Linear Model)     :   0.8375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1136
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0088
 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):  0.000539 Pa (4.04E-006 mm Hg)
  Log Koa (Koawin est  ): 9.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00557 
       Octanol/air (Koa) model:  0.000995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  0.0738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2678 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+004
      Log Koc:  4.021 

 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 = 1.635 (BCF = 43.19)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.555E+005  hours   (6480 days)
    Half-Life from Model Lake : 1.697E+006  hours   (7.07E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0371          2.12         1000       
   Water     15.3            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.373           8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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