ChemSpider 2D Image | N-{4-[(2,6-Dimethyl-4-morpholinyl)sulfonyl]phenyl}-2-furamide | C17H20N2O5S

N-{4-[(2,6-Dimethyl-4-morpholinyl)sulfonyl]phenyl}-2-furamide

  • Molecular FormulaC17H20N2O5S
  • Average mass364.416 Da
  • Monoisotopic mass364.109283 Da
  • ChemSpider ID563785

More details:

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

2-Furancarboxamide, N-[4-[(2,6-dimethyl-4-morpholinyl)sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(2,6-Dimethyl-4-morpholinyl)sulfonyl]phenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{4-[(2,6-Dimethyl-4-morpholinyl)sulfonyl]phenyl}-2-furamide [ACD/IUPAC Name]
N-{4-[(2,6-Diméthyl-4-morpholinyl)sulfonyl]phényl}-2-furamide [French] [ACD/IUPAC Name]
N-{4-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]phenyl}-2-furamide
Furan-2-carboxylic acid [4-(2,6-dimethyl-morpholine-4-sulfonyl)-phenyl]-amide
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]furan-2-carboxamide
N-{4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]phenyl}-2-furylcarboxamide
N-{4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]phenyl}furan-2-carboxamide

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

BAS 07022115 [DBID]
EU-0040841 [DBID]
MLS000075363 [DBID]
SMR000014164 [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: 1.581
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.36
ACD/KOC (pH 5.5): 391.10
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.36
ACD/KOC (pH 7.4): 391.09
Polar Surface Area: 97 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 277.5±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 2.59E-009 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):  94.52
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.914E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -12.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4368
   Biowin2 (Non-Linear Model)     :   0.0519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1212
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9773
 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):  3.45E-007 Pa (2.59E-009 mm Hg)
  Log Koa (Koawin est  ): 14.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69 
       Octanol/air (Koa) model:  113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3883 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  345.9
      Log Koc:  2.539 

 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 = 0.859 (BCF = 7.228)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.01E+011  hours   (8.376E+009 days)
    Half-Life from Model Lake : 2.193E+012  hours   (9.137E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       2.78e-005       2.84         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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