ChemSpider 2D Image | 2-Methyl-2-propanyl N-[5-(dimethylsulfamoyl)-2-(ethylamino)phenyl]glycinate | C16H27N3O4S

2-Methyl-2-propanyl N-[5-(dimethylsulfamoyl)-2-(ethylamino)phenyl]glycinate

  • Molecular FormulaC16H27N3O4S
  • Average mass357.468 Da
  • Monoisotopic mass357.172241 Da
  • ChemSpider ID7789699

More details:

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

2-Methyl-2-propanyl N-[5-(dimethylsulfamoyl)-2-(ethylamino)phenyl]glycinate [ACD/IUPAC Name]
2-Methyl-2-propanyl-N-[5-(dimethylsulfamoyl)-2-(ethylamino)phenyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[5-[(dimethylamino)sulfonyl]-2-(ethylamino)phenyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N-[5-(Diméthylsulfamoyl)-2-(éthylamino)phényl]glycinate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
TERT-BUTYL 2-{[5-(DIMETHYLSULFAMOYL)-2-(ETHYLAMINO)PHENYL]AMINO}ACETATE

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

ZINC08394491 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 488.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.2±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 94.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.39
ACD/KOC (pH 5.5): 555.26
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.60
ACD/KOC (pH 7.4): 569.09
Polar Surface Area: 96 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 296.5±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-009  (Modified Grain method)
    Subcooled liquid VP: 3.92E-007 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):  196.5
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  489.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -11.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1001
   Biowin2 (Non-Linear Model)     :   0.0286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0674  (months      )
   Biowin4 (Primary Survey Model) :   3.1908  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1294
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5937
 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):  5.23E-005 Pa (3.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0574 
       Octanol/air (Koa) model:  1.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.675 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5193 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  940.4
      Log Koc:  2.973 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.906E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.583  days   
  Kb Half-Life at pH 7:     135.826  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.610 (BCF = 4.078)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.116E+009  hours   (2.548E+008 days)
    Half-Life from Model Lake : 6.672E+010  hours   (2.78E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       5.88e-006       8.7          1000       
   Water     30              1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

Click to predict properties on the Chemicalize site


Advertisement