ChemSpider 2D Image | N-(2-Furylmethyl)-4-methoxy-3-(4-morpholinylsulfonyl)benzamide | C17H20N2O6S

N-(2-Furylmethyl)-4-methoxy-3-(4-morpholinylsulfonyl)benzamide

  • Molecular FormulaC17H20N2O6S
  • Average mass380.415 Da
  • Monoisotopic mass380.104218 Da
  • ChemSpider ID921958

More details:

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

Benzamide, N-(2-furanylmethyl)-4-methoxy-3-(4-morpholinylsulfonyl)- [ACD/Index Name]
N-(2-Furylmethyl)-4-methoxy-3-(4-morpholinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-4-methoxy-3-(4-morpholinylsulfonyl)benzamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-4-méthoxy-3-(4-morpholinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
352668-46-3 [RN]
AC1LL9W9
AGN-PC-0K090E
CHEMBL2134356
FHICZOZESJWUSC-UHFFFAOYSA-N
MLS001219479
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/11683015 [DBID]
BAS 05833181 [DBID]
EU-0040667 [DBID]
ZINC00795902 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.579
    Molar Refractivity: 94.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.54
    ACD/KOC (pH 5.5): 133.54
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.54
    ACD/KOC (pH 7.4): 133.54
    Polar Surface Area: 106 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 283.7±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-012  (Modified Grain method)
    Subcooled liquid VP: 8.52E-010 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):  533.6
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2613.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.771E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -14.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5611
   Biowin2 (Non-Linear Model)     :   0.2925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2375  (months      )
   Biowin4 (Primary Survey Model) :   3.5717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0233
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9506
 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):  1.14E-007 Pa (8.52E-010 mm Hg)
  Log Koa (Koawin est  ): 15.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.4 
       Octanol/air (Koa) model:  1.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.8054 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  794.4
      Log Koc:  2.900 

 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 = 0.093 (BCF = 1.239)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.903E+013  hours   (7.93E+011 days)
    Half-Life from Model Lake : 2.076E+014  hours   (8.651E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.05e-006       1.35         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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