ChemSpider 2D Image | Methyl N-(4-isopropylphenyl)-N-[(4-methylphenyl)sulfonyl]glycinate | C19H23NO4S

Methyl N-(4-isopropylphenyl)-N-[(4-methylphenyl)sulfonyl]glycinate

  • Molecular FormulaC19H23NO4S
  • Average mass361.455 Da
  • Monoisotopic mass361.134766 Da
  • ChemSpider ID939651

More details:

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

[(4-Isopropyl-phenyl)-(toluene-4-sulfonyl)-amino]-acetic acid methyl ester
Glycine, N-[4-(1-methylethyl)phenyl]-N-[(4-methylphenyl)sulfonyl]-, methyl ester [ACD/Index Name]
Methyl N-(4-isopropylphenyl)-N-[(4-methylphenyl)sulfonyl]glycinate [ACD/IUPAC Name]
Methyl-N-(4-isopropylphenyl)-N-[(4-methylphenyl)sulfonyl]glycinat [German] [ACD/IUPAC Name]
N-(4-Isopropylphényl)-N-[(4-méthylphényl)sulfonyl]glycinate de méthyle [French] [ACD/IUPAC Name]
333458-95-0 [RN]
glycine, N-[4-(1-methylethyl)phenyl]-N-[(4-methylphenyl)sulfonyl], methyl ester
methyl 2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetate
METHYL 2-[N-(4-ISOPROPYLPHENYL)4-METHYLBENZENESULFONAMIDO]ACETATE
METHYL 2-{N-[4-(PROPAN-2-YL)PHENYL]4-METHYLBENZENESULFONAMIDO}ACETATE
More...

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

AG-690/15440766 [DBID]
BAS 02204018 [DBID]
ZINC00827705 [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: 492.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.7±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 98.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 736.26
    ACD/KOC (pH 5.5): 3924.84
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 736.26
    ACD/KOC (pH 7.4): 3924.84
    Polar Surface Area: 72 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 299.9±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-009  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.4886
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.913E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -4.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.9573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1286
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4214
 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):  2.85E-005 Pa (2.14E-007 mm Hg)
  Log Koa (Koawin est  ): 9.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.000647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.0492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3509 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5776
      Log Koc:  3.762 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.937 (BCF = 864.9)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2288  hours   (95.32 days)
    Half-Life from Model Lake : 2.512E+004  hours   (1046 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.24            12           1000       
   Water     12.1            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  15              8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement