ChemSpider 2D Image | N-[3-(2-Furylmethoxy)-2-hydroxypropyl]-N-phenyl-2-naphthalenesulfonamide | C24H23NO5S

N-[3-(2-Furylmethoxy)-2-hydroxypropyl]-N-phenyl-2-naphthalenesulfonamide

  • Molecular FormulaC24H23NO5S
  • Average mass437.508 Da
  • Monoisotopic mass437.129700 Da
  • ChemSpider ID2386596

More details:

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

2-Naphthalenesulfonamide, N-[3-(2-furanylmethoxy)-2-hydroxypropyl]-N-phenyl- [ACD/Index Name]
N-[3-(2-Furylméthoxy)-2-hydroxypropyl]-N-phényl-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-[3-(2-Furylmethoxy)-2-hydroxypropyl]-N-phenyl-2-naphthalenesulfonamide [ACD/IUPAC Name]
N-[3-(2-Furylmethoxy)-2-hydroxypropyl]-N-phenyl-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
Naphthalene-2-sulfonic acid [3-(furan-2-ylmethoxy)-2-hydroxy-propyl]-phenyl-amide
N-[3-(FURAN-2-YLMETHOXY)-2-HYDROXYPROPYL]-N-PHENYLNAPHTHALENE-2-SULFONAMIDE
N-{3-[(FURAN-2-YL)METHOXY]-2-HYDROXYPROPYL}-N-PHENYLNAPHTHALENE-2-SULFONAMIDE

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

BAS 01819199 [DBID]
MLS000123264 [DBID]
SMR000123855 [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: 639.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 340.5±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 120.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 585.67
ACD/KOC (pH 5.5): 3331.89
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 585.67
ACD/KOC (pH 7.4): 3331.89
Polar Surface Area: 88 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 328.5±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-016  (Modified Grain method)
    Subcooled liquid VP: 2.99E-013 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):  0.5506
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.765E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -11.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4787
   Biowin2 (Non-Linear Model)     :   0.0237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3111
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6229
 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):  3.99E-011 Pa (2.99E-013 mm Hg)
  Log Koa (Koawin est  ): 16.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E+004 
       Octanol/air (Koa) model:  2.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.4727 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.081E+004
      Log Koc:  4.034 

 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 = 1.816 (BCF = 65.42)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.327E+010  hours   (1.803E+009 days)
    Half-Life from Model Lake : 4.721E+011  hours   (1.967E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0604          1.69         1000       
   Water     15.9            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  4.84            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement