ChemSpider 2D Image | N-[(4-Methylphenyl)sulfonyl]norleucine | C13H19NO4S

N-[(4-Methylphenyl)sulfonyl]norleucine

  • Molecular FormulaC13H19NO4S
  • Average mass285.359 Da
  • Monoisotopic mass285.103485 Da
  • ChemSpider ID2068290

More details:

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

N-[(4-Methylphenyl)sulfonyl]norleucin [German] [ACD/IUPAC Name]
N-[(4-Methylphenyl)sulfonyl]norleucine [ACD/IUPAC Name]
N-[(4-Méthylphényl)sulfonyl]norleucine [French] [ACD/IUPAC Name]
Norleucine, N-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
(S)-2-(4-Methylphenylsulfonamido)hexanoic acid
2-(4-methylbenzenesulfonamido)hexanoic acid
2-(Toluene-4-sulfonylamino)-hexanoic acid
2-[(4-methylphenyl)sulfonylamino]hexanoic acid
2-{[(4-methylphenyl)sulfonyl]amino}hexanoic acid
96789-87-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00227652 [DBID]
CBDivE_007032 [DBID]
EU-0002045 [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: 456.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 229.9±31.5 °C
    Index of Refraction: 1.539
    Molar Refractivity: 73.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): -0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.21
    ACD/LogD (pH 7.4): -1.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 233.8±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  256.7
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412.36 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 :   4.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -7.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8475
   Biowin2 (Non-Linear Model)     :   0.8829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1567  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0221  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2167
   Biowin6 (MITI Non-Linear Model):   0.0703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2158
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 10.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.00432 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.257 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5302 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  364.2
      Log Koc:  2.561 

 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: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.095E+006  hours   (8.731E+004 days)
    Half-Life from Model Lake : 2.286E+007  hours   (9.525E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.0164          11.4         1000       
   Water     18.6            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.136           3.24e+003    0          
     Persistence Time: 747 hr

    Click to predict properties on the Chemicalize site


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