ChemSpider 2D Image | N-[(4-Methylphenyl)sulfonyl]glycyl-N~2~-cyclopentyl-N-(tetrahydro-2-furanylmethyl)glycinamide | C21H31N3O5S

N-[(4-Methylphenyl)sulfonyl]glycyl-N2-cyclopentyl-N-(tetrahydro-2-furanylmethyl)glycinamide

  • Molecular FormulaC21H31N3O5S
  • Average mass437.553 Da
  • Monoisotopic mass437.198456 Da
  • ChemSpider ID563467

More details:

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

Glycinamide, N-[(4-methylphenyl)sulfonyl]glycyl-N2-cyclopentyl-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N-[(4-Methylphenyl)sulfonyl]glycyl-N2-cyclopentyl-N-(tetrahydro-2-furanylmethyl)glycinamid [German] [ACD/IUPAC Name]
N-[(4-Methylphenyl)sulfonyl]glycyl-N2-cyclopentyl-N-(tetrahydro-2-furanylmethyl)glycinamide [ACD/IUPAC Name]
N-[(4-Méthylphényl)sulfonyl]glycyl-N2-cyclopentyl-N-(tétrahydro-2-furanylméthyl)glycinamide [French] [ACD/IUPAC Name]
N-CYCLOPENTYL-2-(4-METHYLBENZENESULFONAMIDO)-N-({[(OXOLAN-2-YL)METHYL]CARBAMOYL}METHYL)ACETAMIDE
N-CYCLOPENTYL-2-(4-METHYLBENZENESULFONAMIDO)-N-{[(OXOLAN-2-YLMETHYL)CARBAMOYL]METHYL}ACETAMIDE
N-cyclopentyl-N-[2-keto-2-(tetrahydrofurfurylamino)ethyl]-2-(tosylamino)acetamide
N-Cyclopentyl-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-2-(toluene-4-sulfonylamino)-acetamide

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

ASN 05452184 [DBID]
MLS000032060 [DBID]
SMR000004742 [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: 1.587
Molar Refractivity: 114.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.68
ACD/KOC (pH 5.5): 202.14
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.43
ACD/KOC (pH 7.4): 197.88
Polar Surface Area: 113 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 339.2±5.0 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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-014  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  86.78
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9692.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.364E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -13.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6668
   Biowin2 (Non-Linear Model)     :   0.3375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0403  (months      )
   Biowin4 (Primary Survey Model) :   3.5490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0507
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9936
 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):  9.12E-010 Pa (6.84E-012 mm Hg)
  Log Koa (Koawin est  ): 15.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E+003 
       Octanol/air (Koa) model:  635 
   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 =  66.5611 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.928 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    :  1867
      Log Koc:  3.271 

 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 = 0.484 (BCF = 3.048)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.734E+012  hours   (1.556E+011 days)
    Half-Life from Model Lake : 4.073E+013  hours   (1.697E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000754        3.86         1000       
   Water     33.8            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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