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Search term: MF = 'C_{18}H_{17}NO_{5}S'
ChemSpider 2D Image | N-(2-Furylmethyl)-4-(2-methoxyphenoxy)benzenesulfonamide | C18H17NO5S

N-(2-Furylmethyl)-4-(2-methoxyphenoxy)benzenesulfonamide

  • Molecular FormulaC18H17NO5S
  • Average mass359.396 Da
  • Monoisotopic mass359.082733 Da
  • ChemSpider ID2213475

More details:

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

Benzenesulfonamide, N-(2-furanylmethyl)-4-(2-methoxyphenoxy)- [ACD/Index Name]
N-(2-Furylmethyl)-4-(2-methoxyphenoxy)benzenesulfonamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-4-(2-méthoxyphénoxy)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-4-(2-methoxyphenoxy)benzolsulfonamid [German] [ACD/IUPAC Name]
(2-furylmethyl){[4-(2-methoxyphenoxy)phenyl]sulfonyl}amine
606945-13-5 [RN]
N-(furan-2-ylmethyl)-4-(2-methoxyphenoxy)benzenesulfonamide
N-[(furan-2-yl)methyl]-4-(2-methoxyphenoxy)benzene-1-sulfonamide

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

EU-0049015 [DBID]
IFLab1_005696 [DBID]
ZINC04199352 [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: 507.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 260.8±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.93
ACD/KOC (pH 5.5): 1587.73
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.74
ACD/KOC (pH 7.4): 1586.27
Polar Surface Area: 86 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 278.1±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-010  (Modified Grain method)
    Subcooled liquid VP: 6.24E-008 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):  9.833
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.636E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -8.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8403
   Biowin2 (Non-Linear Model)     :   0.9170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0685
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0555
 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):  8.32E-006 Pa (6.24E-008 mm Hg)
  Log Koa (Koawin est  ): 11.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.7082 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.458E+004
      Log Koc:  4.737 

 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 = 1.773 (BCF = 59.25)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.149E+007  hours   (4.788E+005 days)
    Half-Life from Model Lake : 1.253E+008  hours   (5.223E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.0124          1.93         1000       
   Water     13.1            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.482           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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