ChemSpider 2D Image | DL-Cysteine | C3H7NO2S

DL-Cysteine

  • Molecular FormulaC3H7NO2S
  • Average mass121.158 Da
  • Monoisotopic mass121.019745 Da
  • ChemSpider ID574

More details:






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

DL-Cysteine
2-Amino-3-sulfanylpropansäure [German]
3374-22-9 [RN]
Acide 2-amino-3-sulfanylpropanoïque [French]
cisteina [Spanish] [INN]
Cystein [German] [ACD/IUPAC Name]
Cysteine [ACD/Index Name] [ACD/IUPAC Name]
Cystéine [French] [ACD/IUPAC Name]
CYSTEINE, DL-
dl-2-amino-3-mercaptopropionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

40912_FLUKA [DBID]
861677_ALDRICH [DBID]
AIDS160777 [DBID]
AIDS-160777 [DBID]
C00736 [DBID]
CHEBI:15356 [DBID]
CHEBI:35237 [DBID]
LS-2329 [DBID]
MFCD00004881 [DBID]
MFCD00151030 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 293.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 58.7±6.0 kJ/mol
Flash Point: 131.5±25.9 °C
Index of Refraction: 1.550
Molar Refractivity: 28.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): -2.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 90.8±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) =  -3.05
    Log Kow (Exper. database match) =  -2.49
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-007  (Modified Grain method)
    MP  (exp database):  240 dec deg C
    Subcooled liquid VP: 0.000142 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):  1.132e+005
       log Kow used: -2.49 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.77e+005 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5081e+005 mg/L
    Wat Sol (Exper. database match) =  277000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.477E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.49  (exp database)
  Log Kaw used:  -8.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9164
   Biowin2 (Non-Linear Model)     :   0.9544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3205  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1018  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5649
   Biowin6 (MITI Non-Linear Model):   0.5518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0603
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 6.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  3.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  2.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6245 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.75
      Log Koc:  0.439 

 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: -2.49 (expkow database)

 Volatilization from Water:
    Henry LC:  5.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+007  hours   (5.066E+005 days)
    Half-Life from Model Lake : 1.326E+008  hours   (5.527E+006 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       0.00191         3.22         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 386 hr




                    

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