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Search term: MF = 'C_{19}H_{23}NO_{5}S'
ChemSpider 2D Image | N-{[4-(2-Methylphenoxy)phenyl]sulfonyl}leucine | C19H23NO5S

N-{[4-(2-Methylphenoxy)phenyl]sulfonyl}leucine

  • Molecular FormulaC19H23NO5S
  • Average mass377.455 Da
  • Monoisotopic mass377.129700 Da
  • ChemSpider ID2542211

More details:

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

Leucine, N-[[4-(2-methylphenoxy)phenyl]sulfonyl]- [ACD/Index Name]
N-{[4-(2-Methylphenoxy)phenyl]sulfonyl}leucin [German] [ACD/IUPAC Name]
N-{[4-(2-Methylphenoxy)phenyl]sulfonyl}leucine [ACD/IUPAC Name]
N-{[4-(2-Méthylphénoxy)phényl]sulfonyl}leucine [French] [ACD/IUPAC Name]
((4-(o-tolyloxy)phenyl)sulfonyl)leucine
1008956-66-8 [RN]
4-methyl-2-({[4-(2-methylphenoxy)phenyl]sulfonyl}amino)pentanoic acid
4-methyl-2-(4-(o-tolyloxy)phenylsulfonamido)pentanoic acid
4-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]pentanoic Acid
4-methyl-2-[4-(2-methylphenoxy)benzenesulfonamido]pentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0049005 [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: 533.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 276.1±32.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 99.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 1.35
    ACD/KOC (pH 5.5): 8.11
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 304.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-011  (Modified Grain method)
    Subcooled liquid VP: 6.49E-009 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):  7.659
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1728 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 :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.100E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8271
   Biowin2 (Non-Linear Model)     :   0.7535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0217
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3992
 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):  8.65E-007 Pa (6.49E-009 mm Hg)
  Log Koa (Koawin est  ): 13.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47 
       Octanol/air (Koa) model:  2.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5172 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4837
      Log Koc:  3.685 

 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: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+008  hours   (4.602E+006 days)
    Half-Life from Model Lake : 1.205E+009  hours   (5.02E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0144          9            1000       
   Water     11.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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