ChemSpider 2D Image | N-(4-Isopropylphenyl)-N-[(4-methylphenyl)sulfonyl]glycine | C18H21NO4S

N-(4-Isopropylphenyl)-N-[(4-methylphenyl)sulfonyl]glycine

  • Molecular FormulaC18H21NO4S
  • Average mass347.429 Da
  • Monoisotopic mass347.119141 Da
  • ChemSpider ID764498

More details:

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

Glycine, N-[4-(1-methylethyl)phenyl]-N-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
N-(4-Isopropylphenyl)-N-[(4-methylphenyl)sulfonyl]glycin [German] [ACD/IUPAC Name]
N-(4-Isopropylphenyl)-N-[(4-methylphenyl)sulfonyl]glycine [ACD/IUPAC Name]
N-(4-Isopropylphényl)-N-[(4-méthylphényl)sulfonyl]glycine [French] [ACD/IUPAC Name]
[(4-Isopropyl-phenyl)-(toluene-4-sulfonyl)-amino]-acetic acid
[N-(4-ISOPROPYLPHENYL)4-METHYLBENZENESULFONAMIDO]ACETIC ACID
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetic acid
2-{N-[4-(PROPAN-2-YL)PHENYL]4-METHYLBENZENESULFONAMIDO}ACETIC ACID
333458-91-6 [RN]
glycine, N-[4-(1-methylethyl)phenyl]-N-[(4-methylphenyl)sulfonyl]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 274.0±32.9 °C
    Index of Refraction: 1.597
    Molar Refractivity: 93.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 2.71
    ACD/KOC (pH 5.5): 19.00
    ACD/LogD (pH 7.4): 0.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 274.6±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-010  (Modified Grain method)
    Subcooled liquid VP: 3.16E-008 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):  2.59
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.825E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -7.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7642
   Biowin2 (Non-Linear Model)     :   0.4682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0074
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3269
 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):  4.21E-006 Pa (3.16E-008 mm Hg)
  Log Koa (Koawin est  ): 11.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4752 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1080
      Log Koc:  3.033 

 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: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.18E+005  hours   (2.992E+004 days)
    Half-Life from Model Lake : 7.833E+006  hours   (3.264E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.146           10.1         1000       
   Water     12.3            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  8.06            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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