ChemSpider 2D Image | S-[(4-Chlorophenyl)(diphenyl)methyl]-L-cysteine | C22H20ClNO2S

S-[(4-Chlorophenyl)(diphenyl)methyl]-L-cysteine

  • Molecular FormulaC22H20ClNO2S
  • Average mass397.918 Da
  • Monoisotopic mass397.090332 Da
  • ChemSpider ID20002644

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2r)-2-Amino-3-[(4-Chlorophenyl)-Diphenyl-Methyl]sulfanyl-Propanoic Acid
L-Cysteine, S-[(4-chlorophenyl)diphenylmethyl]- [ACD/Index Name]
S-[(4-Chlorophenyl)(diphenyl)methyl]-L-cysteine [ACD/IUPAC Name]
S-[(4-Chlorophényl)(diphényl)méthyl]-L-cystéine [French] [ACD/IUPAC Name]
S-[(4-Chlorphenyl)(diphenyl)methyl]-L-cystein [German] [ACD/IUPAC Name]
(R)-2-amino-3-((4-chlorophenyl)diphenylmethylthio)propanoic acid
27446-90-8 [RN]
2XA
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL409102/
S-Trityl-L-Cysteine (STLC) Analogue, 49

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 547.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 284.9±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 13.02
ACD/KOC (pH 5.5): 42.67
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 11.50
ACD/KOC (pH 7.4): 37.67
Polar Surface Area: 89 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 306.9±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-014  (Modified Grain method)
    Subcooled liquid VP: 3.4E-011 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):  0.1196
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011369 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.392E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -12.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6745
   Biowin2 (Non-Linear Model)     :   0.2632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0696
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5759
 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):  4.53E-009 Pa (3.4E-011 mm Hg)
  Log Koa (Koawin est  ): 15.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  662 
       Octanol/air (Koa) model:  543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0616 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.783E+005
      Log Koc:  5.680 

 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: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+011  hours   (7.836E+009 days)
    Half-Life from Model Lake : 2.052E+012  hours   (8.549E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.00331         4.35         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.189           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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