ChemSpider 2D Image | lanthionamine | C4H12N2S

lanthionamine

  • Molecular FormulaC4H12N2S
  • Average mass120.216 Da
  • Monoisotopic mass120.072121 Da
  • ChemSpider ID63284

More details:






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

1,5-Diamino-3-thiapentane
1,7-Diaza-4-thiaheptane
2-(2-Amino-ethylsulfanyl)-ethylamine
2,2'-Sulfandiyldiethanamin [German] [ACD/IUPAC Name]
2,2'-Sulfanediyldiethanamin
2,2'-Sulfanediyldiethanamine [ACD/IUPAC Name]
2,2'-Sulfanediyldiéthanamine [French] [ACD/IUPAC Name]
212-810-3 [EINECS]
3-Thiacadaverine
871-76-1 [RN]
More...

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

AIDS004237 [DBID]
AIDS-004237 [DBID]
BAS 02988465 [DBID]
NSC 203144 [DBID]
NSC203144 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 241.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.9±3.0 kJ/mol
    Flash Point: 100.1±23.2 °C
    Index of Refraction: 1.527
    Molar Refractivity: 35.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.49
    ACD/LogD (pH 5.5): -4.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 77 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 115.9±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) =  -1.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  209.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  26.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.205  (Modified Grain method)
        Subcooled liquid VP: 0.211 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: -1.04 (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 :   1.47E-011  atm-m3/mole
       Group Method:   8.68E-013  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.243E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.04  (KowWin est)
      Log Kaw used:  -9.221  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.181
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9980
       Biowin2 (Non-Linear Model)     :   0.9713
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9824  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7609  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6187
       Biowin6 (MITI Non-Linear Model):   0.5509
     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):  28.1 Pa (0.211 mm Hg)
      Log Koa (Koawin est  ): 8.181
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.07E-007 
           Octanol/air (Koa) model:  3.72E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.85E-006 
           Mackay model           :  8.53E-006 
           Octanol/air (Koa) model:  0.00297 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  82.9896 E-12 cm3/molecule-sec
          Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.547 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 6.19E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  155.1
          Log Koc:  2.191 
    
     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: -1.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.68E-013 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 7.395E+008  hours   (3.081E+007 days)
        Half-Life from Model Lake : 8.068E+009  hours   (3.362E+008 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       2.04e-005       3.09         1000       
       Water     39              360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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