ChemSpider 2D Image | N-(Phenylsulfonyl)glycyl-N~2~-(4-fluorobenzyl)-N-(tetrahydro-2-furanylmethyl)glycinamide | C22H26FN3O5S

N-(Phenylsulfonyl)glycyl-N2-(4-fluorobenzyl)-N-(tetrahydro-2-furanylmethyl)glycinamide

  • Molecular FormulaC22H26FN3O5S
  • Average mass463.522 Da
  • Monoisotopic mass463.157715 Da
  • ChemSpider ID2458314

More details:

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

Glycinamide, N-(phenylsulfonyl)glycyl-N2-[(4-fluorophenyl)methyl]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N-(Phenylsulfonyl)glycyl-N2-(4-fluorbenzyl)-N-(tetrahydro-2-furanylmethyl)glycinamid [German] [ACD/IUPAC Name]
N-(Phenylsulfonyl)glycyl-N2-(4-fluorobenzyl)-N-(tetrahydro-2-furanylmethyl)glycinamide [ACD/IUPAC Name]
N-(Phénylsulfonyl)glycyl-N2-(4-fluorobenzyl)-N-(tétrahydro-2-furanylméthyl)glycinamide [French] [ACD/IUPAC Name]
2-BENZENESULFONAMIDO-N-[(4-FLUOROPHENYL)METHYL]-N-({[(OXOLAN-2-YL)METHYL]CARBAMOYL}METHYL)ACETAMIDE
2-BENZENESULFONAMIDO-N-[(4-FLUOROPHENYL)METHYL]-N-{[(OXOLAN-2-YLMETHYL)CARBAMOYL]METHYL}ACETAMIDE

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

ASN 05462475 [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: 117.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.27
ACD/KOC (pH 5.5): 197.02
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.83
ACD/KOC (pH 7.4): 189.29
Polar Surface Area: 113 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 353.6±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-015  (Modified Grain method)
    Subcooled liquid VP: 2.1E-012 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):  135.2
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3725.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -15.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0821
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6728  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1566
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4476
 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):  2.8E-010 Pa (2.1E-012 mm Hg)
  Log Koa (Koawin est  ): 16.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+004 
       Octanol/air (Koa) model:  3.86E+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 =  61.2398 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.103E+004
      Log Koc:  4.492 

 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 = 0.162 (BCF = 1.454)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.149E+013  hours   (2.562E+012 days)
    Half-Life from Model Lake : 6.708E+014  hours   (2.795E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00014         4.19         1000       
   Water     45.4            4.32e+003    1000       
   Soil      54.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.75e+003 hr

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