ChemSpider 2D Image | cystamine | C4H12N2S2

cystamine

  • Molecular FormulaC4H12N2S2
  • Average mass152.281 Da
  • Monoisotopic mass152.044189 Da
  • ChemSpider ID2812

More details:



Featured data source



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

2-((2-aminoethyl)dithio)ethylamine
2,2'-Disulfandiyldiethanamin [German] [ACD/IUPAC Name]
2,2'-Disulfanediyldiethanamin
2,2'-Disulfanediyldiethanamine [ACD/IUPAC Name]
2,2'-Disulfanediyldiéthanamine [French] [ACD/IUPAC Name]
2,2'-Dithiobis[ethylamine]
200-260-7 [EINECS]
51-85-4 [RN]
b,b'-Diaminodiethyl Disulfide
Bis[b-aminoethyl]disulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS004235 [DBID]
AIDS-004235 [DBID]
BRN 1736027 [DBID]
DivK1c_000828 [DBID]
KBio1_000828 [DBID]
KBio2_002006 [DBID]
KBio2_004574 [DBID]
KBio2_007142 [DBID]
KBio3_002937 [DBID]
KBioGR_001405 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1406 (estimated with error: 89) NIST Spectra mainlib_230300, replib_124883
    • Retention Index (Normal Alkane):

      1410 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35 0C (2 min) ^ 30 0C/min -> 60 0C (1 min) ^ 6 0C/min -> 250 0C (10 min); CAS no: 51854; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Didzbalis, J.; Ho, C.-T., Analysis of low molecular weight aldehydes formed during the Mallard reaction, ACS Symposium Series, 794, 2001, 196-107.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 264.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 114.0±23.2 °C
Index of Refraction: 1.587
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): -4.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 129.9±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00734  (Modified Grain method)
    Subcooled liquid VP: 0.0149 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):  8.952e+005
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.643E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -9.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9827
   Biowin2 (Non-Linear Model)     :   0.9555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5234
   Biowin6 (MITI Non-Linear Model):   0.3271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2946
 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):  1.99 Pa (0.0149 mm Hg)
  Log Koa (Koawin est  ): 8.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  0.000216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-005 
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.2896 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.143 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286
      Log Koc:  2.456 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.197E+007  hours   (1.332E+006 days)
    Half-Life from Model Lake : 3.487E+008  hours   (1.453E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000528        0.838        1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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