ChemSpider 2D Image | N~2~-{[4-(Dimethylsulfamoyl)phenyl]sulfonyl}-N~2~-(2-furylmethyl)-N-phenylglycinamide | C21H23N3O6S2

N2-{[4-(Dimethylsulfamoyl)phenyl]sulfonyl}-N2-(2-furylmethyl)-N-phenylglycinamide

  • Molecular FormulaC21H23N3O6S2
  • Average mass477.554 Da
  • Monoisotopic mass477.102814 Da
  • ChemSpider ID561136

More details:

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

Acetamide, 2-[[[4-[(dimethylamino)sulfonyl]phenyl]sulfonyl](2-furanylmethyl)amino]-N-phenyl- [ACD/Index Name]
N2-{[4-(Dimethylsulfamoyl)phenyl]sulfonyl}-N2-(2-furylmethyl)-N-phenylglycinamid [German] [ACD/IUPAC Name]
N2-{[4-(Dimethylsulfamoyl)phenyl]sulfonyl}-N2-(2-furylmethyl)-N-phenylglycinamide [ACD/IUPAC Name]
N2-{[4-(Diméthylsulfamoyl)phényl]sulfonyl}-N2-(2-furylméthyl)-N-phénylglycinamide [French] [ACD/IUPAC Name]
2-[N-(FURAN-2-YLMETHYL)4-(DIMETHYLSULFAMOYL)BENZENESULFONAMIDO]-N-PHENYLACETAMIDE
2-{N-[(FURAN-2-YL)METHYL]4-(DIMETHYLSULFAMOYL)BENZENESULFONAMIDO}-N-PHENYLACETAMIDE

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

ASN 05375294 [DBID]
MLS000032658 [DBID]
SMR000004503 [DBID]
ZINC01333397 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 121.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.99
ACD/KOC (pH 5.5): 973.52
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.99
ACD/KOC (pH 7.4): 973.53
Polar Surface Area: 134 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 341.5±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-016  (Modified Grain method)
    Subcooled liquid VP: 7.36E-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):  0.6955
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.604E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -14.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8584
   Biowin2 (Non-Linear Model)     :   0.6721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1116  (months      )
   Biowin4 (Primary Survey Model) :   3.3691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4888
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7993
 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):  9.81E-011 Pa (7.36E-013 mm Hg)
  Log Koa (Koawin est  ): 16.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E+004 
       Octanol/air (Koa) model:  1.7E+004 
   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 = 130.8725 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.981 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    :  5.868E+004
      Log Koc:  4.768 

 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 = 1.198 (BCF = 15.78)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+013  hours   (5.126E+011 days)
    Half-Life from Model Lake : 1.342E+014  hours   (5.592E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.00156         1.96         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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