ChemSpider 2D Image | 1-(Carbamoylamino)-1-oxo-2-propanyl N-methyl-N-[(4-methylphenyl)sulfonyl]glycinate | C14H19N3O6S

1-(Carbamoylamino)-1-oxo-2-propanyl N-methyl-N-[(4-methylphenyl)sulfonyl]glycinate

  • Molecular FormulaC14H19N3O6S
  • Average mass357.382 Da
  • Monoisotopic mass357.099457 Da
  • ChemSpider ID3219894

More details:

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

1-(Carbamoylamino)-1-oxo-2-propanyl N-methyl-N-[(4-methylphenyl)sulfonyl]glycinate [ACD/IUPAC Name]
1-(Carbamoylamino)-1-oxo-2-propanyl-N-methyl-N-[(4-methylphenyl)sulfonyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-methyl-N-[(4-methylphenyl)sulfonyl]-, 2-[(aminocarbonyl)amino]-1-methyl-2-oxoethyl ester [ACD/Index Name]
N-Méthyl-N-[(4-méthylphényl)sulfonyl]glycinate de 1-(carbamoylamino)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
1-(CARBAMOYLAMINO)-1-OXOPROPAN-2-YL 2-(N-METHYL4-METHYLBENZENESULFONAMIDO)ACETATE

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: 1.563
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.86
ACD/KOC (pH 5.5): 123.46
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.81
ACD/KOC (pH 7.4): 122.27
Polar Surface Area: 144 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 264.4±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-013  (Modified Grain method)
    Subcooled liquid VP: 1.51E-010 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):  512.8
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.457E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -13.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8063
   Biowin2 (Non-Linear Model)     :   0.9302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0666
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0446
 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):  2.01E-008 Pa (1.51E-010 mm Hg)
  Log Koa (Koawin est  ): 14.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  149 
       Octanol/air (Koa) model:  66.2 
   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 =  10.0402 E-12 cm3/molecule-sec
      Half-Life =     1.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.784 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    :  199.5
      Log Koc:  2.300 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.315E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.590  days   
  Kb Half-Life at pH 7:     185.901  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.235 (BCF = 1.719)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.529E+011  hours   (3.137E+010 days)
    Half-Life from Model Lake : 8.214E+012  hours   (3.422E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000185        25.6         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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