ChemSpider 2D Image | N-[(3,4-Dimethylphenyl)sulfonyl]glycyl-N-(3,5-dicarbamoylphenyl)glycinamide | C20H23N5O6S

N-[(3,4-Dimethylphenyl)sulfonyl]glycyl-N-(3,5-dicarbamoylphenyl)glycinamide

  • Molecular FormulaC20H23N5O6S
  • Average mass461.491 Da
  • Monoisotopic mass461.136902 Da
  • ChemSpider ID11144190

More details:

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

Glycinamide, N-[(3,4-dimethylphenyl)sulfonyl]glycyl-N-[3,5-bis(aminocarbonyl)phenyl]- [ACD/Index Name]
N-[(3,4-Dimethylphenyl)sulfonyl]glycyl-N-(3,5-dicarbamoylphenyl)glycinamid [German] [ACD/IUPAC Name]
N-[(3,4-Dimethylphenyl)sulfonyl]glycyl-N-(3,5-dicarbamoylphenyl)glycinamide [ACD/IUPAC Name]
N-[(3,4-Diméthylphényl)sulfonyl]glycyl-N-(3,5-dicarbamoylphényl)glycinamide [French] [ACD/IUPAC Name]

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: 1.629
Molar Refractivity: 116.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.35
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.42
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.24
Polar Surface Area: 199 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 326.4±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) =  -1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  859.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-021  (Modified Grain method)
    Subcooled liquid VP: 7.51E-018 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):  2303
       log Kow used: -1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.395e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.850E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.84  (KowWin est)
  Log Kaw used:  -24.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4778
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8128  (months      )
   Biowin4 (Primary Survey Model) :   3.8666  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0768
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6996
 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):  1E-015 Pa (7.51E-018 mm Hg)
  Log Koa (Koawin est  ): 23.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E+009 
       Octanol/air (Koa) model:  2.58E+010 
   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 =  22.6987 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.655 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    :  389.1
      Log Koc:  2.590 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.743E+023  hours   (1.56E+022 days)
    Half-Life from Model Lake : 4.084E+024  hours   (1.702E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.48e-008       11.3         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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