ChemSpider 2D Image | S-(4-Aminophenyl)-L-cysteine | C9H12N2O2S

S-(4-Aminophenyl)-L-cysteine

  • Molecular FormulaC9H12N2O2S
  • Average mass212.269 Da
  • Monoisotopic mass212.061951 Da
  • ChemSpider ID4956832
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Cysteine, S-(4-aminophenyl)- [ACD/Index Name]
S-(4-Aminophenyl)-L-cystein [German] [ACD/IUPAC Name]
S-(4-Aminophenyl)-L-cysteine [ACD/IUPAC Name]
S-(4-Aminophényl)-L-cystéine [French] [ACD/IUPAC Name]
(2R)-2-AMINO-3-[(4-AMINOPHENYL)SULFANYL]PROPANOIC ACID
(R)-2-Amino-3-((4-aminophenyl)thio)propanoic acid
63129-86-2 [RN]
S-(4-Aminophenyl)cysteine [ACD/IUPAC Name]
S-(4-Apc)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 443.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 222.2±28.7 °C
Index of Refraction: 1.660
Molar Refractivity: 57.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.48
ACD/LogD (pH 5.5): -2.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 71.9±5.0 dyne/cm
Molar Volume: 155.9±5.0 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) =  -2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  2.189e+004
       log Kow used: -2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.735E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.15  (KowWin est)
  Log Kaw used:  -13.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6393
   Biowin2 (Non-Linear Model)     :   0.4602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9842  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8620  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1690
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4007
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 11.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.0379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.2365 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.94
      Log Koc:  1.476 

 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: -2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.616E+011  hours   (3.173E+010 days)
    Half-Life from Model Lake : 8.309E+012  hours   (3.462E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.42e-007       2.27         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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