ChemSpider 2D Image | S-[2-Naphthyl(diphenyl)methyl]cysteine | C26H23NO2S

S-[2-Naphthyl(diphenyl)methyl]cysteine

  • Molecular FormulaC26H23NO2S
  • Average mass413.531 Da
  • Monoisotopic mass413.144958 Da
  • ChemSpider ID372196

More details:






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

Cysteine, S-(2-naphthalenyldiphenylmethyl)- [ACD/Index Name]
S-[2-Naphthyl(diphenyl)methyl]cystein [German] [ACD/IUPAC Name]
S-[2-Naphthyl(diphenyl)methyl]cysteine [ACD/IUPAC Name]
S-[2-Naphtyl(diphényl)méthyl]cystéine [French] [ACD/IUPAC Name]
25840-84-0 [RN]
Alanine, 3-[(2-naphthyldiphenylmethyl)thio]-, L-
L-Cysteine, S-(2-naphthalenyldiphenylmethyl)- [ACD/Index Name]

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

NSC123529 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 316.1±30.1 °C
Index of Refraction: 1.680
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 50.92
ACD/KOC (pH 5.5): 113.20
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 46.03
ACD/KOC (pH 7.4): 102.34
Polar Surface Area: 89 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 329.1±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-016  (Modified Grain method)
    Subcooled liquid VP: 1.43E-012 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):  0.03365
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010297 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 :   8.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.891E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -13.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8494
   Biowin2 (Non-Linear Model)     :   0.6823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0976
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4599
 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):  1.91E-010 Pa (1.43E-012 mm Hg)
  Log Koa (Koawin est  ): 16.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+004 
       Octanol/air (Koa) model:  1.4E+004 
   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 = 105.0037 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 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    :  3.28E+006
      Log Koc:  6.516 

 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: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.456E+012  hours   (6.065E+010 days)
    Half-Life from Model Lake : 1.588E+013  hours   (6.616E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.00955         2.45         1000       
   Water     12.6            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.544           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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