ChemSpider 2D Image | 4-Ethoxy-N-(2-furylmethyl)-1-naphthalenesulfonamide | C17H17NO4S

4-Ethoxy-N-(2-furylmethyl)-1-naphthalenesulfonamide

  • Molecular FormulaC17H17NO4S
  • Average mass331.386 Da
  • Monoisotopic mass331.087830 Da
  • ChemSpider ID596521

More details:

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

1-Naphthalenesulfonamide, 4-ethoxy-N-(2-furanylmethyl)- [ACD/Index Name]
4-Éthoxy-N-(2-furylméthyl)-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-N-(2-furylmethyl)-1-naphthalenesulfonamide [ACD/IUPAC Name]
4-Ethoxy-N-(2-furylmethyl)-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
4-Ethoxy-N-(2-furylmethyl)naphthalene-1-sulfonamide
4-Ethoxy-naphthalene-1-sulfonic acid (furan-2-ylmethyl)-amide
[(4-ethoxynaphthyl)sulfonyl](2-furylmethyl)amine
314028-90-5 [RN]
4-ethoxy-N-(furan-2-ylmethyl)naphthalene-1-sulfonamide
4-ethoxy-N-[(furan-2-yl)methyl]naphthalene-1-sulfonamide

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

A1342/0060598 [DBID]
BAS 00463623 [DBID]
BIM-0020517.P001 [DBID]
CBMicro_020659 [DBID]
EU-0001753 [DBID]
MLS000106850 [DBID]
SMR000111226 [DBID]
ZINC00051407 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 518.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.6±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 89.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 555.52
ACD/KOC (pH 5.5): 3208.18
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 555.33
ACD/KOC (pH 7.4): 3207.09
Polar Surface Area: 77 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 258.1±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  5.98
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -7.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7217
   Biowin2 (Non-Linear Model)     :   0.6344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0104
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0943
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 11.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.0479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7594 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.351E+004
      Log Koc:  4.866 

 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 = 2.120 (BCF = 131.7)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.86E+006  hours   (7.75E+004 days)
    Half-Life from Model Lake : 2.029E+007  hours   (8.455E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0263          1.98         1000       
   Water     13.3            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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