ChemSpider 2D Image | N-(p-Tosyl)-L-phenylalaninyl chloride | C16H16ClNO3S

N-(p-Tosyl)-L-phenylalaninyl chloride

  • Molecular FormulaC16H16ClNO3S
  • Average mass337.821 Da
  • Monoisotopic mass337.053955 Da
  • ChemSpider ID5382137
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

29739-88-6 [RN]
Benzenepropanoyl chloride, α-[[(4-methylphenyl)sulfonyl]amino]-, (αS)- [ACD/Index Name]
Chlorure de N-[(4-méthylphényl)sulfonyl]-L-phénylalanyle [French] [ACD/IUPAC Name]
N-(p-Tosyl)-L-phenylalaninyl chloride
N-[(4-Methylphenyl)sulfonyl]-L-phenylalanyl chloride [ACD/IUPAC Name]
N-[(4-Methylphenyl)sulfonyl]-L-phenylalanylchlorid [German] [ACD/IUPAC Name]
(2S)-2-(4-METHYLBENZENESULFONAMIDO)-3-PHENYLPROPANOYL CHLORIDE
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride
(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoyl chloride
(S)-2-(4-Methylphenylsulfonamido)-3-phenylpropanoyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

396508_ALDRICH [DBID]
MFCD00191583 [DBID]
ZINC02556901 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 492.1±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: 251.4±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 87.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 515.70
ACD/KOC (pH 5.5): 3041.26
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 490.61
ACD/KOC (pH 7.4): 2893.31
Polar Surface Area: 72 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 258.9±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-009  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  96.13
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.398 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.639E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -6.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8241
   Biowin2 (Non-Linear Model)     :   0.7622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2838
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4640
 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):  5.2E-005 Pa (3.9E-007 mm Hg)
  Log Koa (Koawin est  ): 8.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  4.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.00383 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1988 E-12 cm3/molecule-sec
      Half-Life =     0.955 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8307
      Log Koc:  3.919 

 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 = 0.997 (BCF = 9.938)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.435E+004  hours   (2265 days)
    Half-Life from Model Lake : 5.931E+005  hours   (2.471E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.287           22.9         1000       
   Water     21.9            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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