ChemSpider 2D Image | cystine | C6H12N2O4S2


  • Molecular FormulaC6H12N2O4S2
  • Average mass240.301 Da
  • Monoisotopic mass240.023849 Da
  • ChemSpider ID575

More details:

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

200-296-3 [EINECS]
2-amino-3-(2-amino-2-carboxy-ethyl)disulfanyl-propanoic acid
2-Amino-3-[(2-amino-2-carboxyethyl)dithio]propanoic acid
923-32-0 [RN]
Acide 3,3'-disulfanediylbis(2-aminopropanoïque)
Bis(b-amino-β-carboxyethyl) disulfide
Cystin [German] [ACD/IUPAC Name]
cystine [INN] [ACD/IUPAC Name] [USAN]

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

30220_FLUKA [DBID]
AI3-09064 [DBID]
AIDS011921 [DBID]
AIDS-011921 [DBID]
BRN 1728094 [DBID]
C01420 [DBID]
CHEBI:17376 [DBID]
LS-59051 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 468.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.0±6.0 kJ/mol
Flash Point: 237.0±28.7 °C
Index of Refraction: 1.653
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.23
ACD/LogD (pH 5.5): -3.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 88.3±3.0 dyne/cm
Molar Volume: 152.9±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) =  -4.34
    Log Kow (Exper. database match) =  -5.08
       Exper. Ref:  Chmelik,J et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-010  (Modified Grain method)
    MP  (exp database):  294 dec deg C
    Subcooled liquid VP: 2.58E-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):  1e+006
       log Kow used: -5.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  190 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  100 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  1500 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  50 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5979e+005 mg/L
    Wat Sol (Exper. database match) =  190.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  1500.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.284E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.08  (exp database)
  Log Kaw used:  -16.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0862
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4462  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3588  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4237
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2845
 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):  3.44E-005 Pa (2.58E-007 mm Hg)
  Log Koa (Koawin est  ): 11.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0872 
       Octanol/air (Koa) model:  0.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.759 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.2491 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.123 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.7
      Log Koc:  2.052 

 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: -5.08 (expkow database)

 Volatilization from Water:
    Henry LC:  4.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+015  hours   (7.593E+013 days)
    Half-Life from Model Lake : 1.988E+016  hours   (8.284E+014 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       1.29e-010       0.804        1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr


Click to predict properties on the Chemicalize site

Feedback Form