ChemSpider 2D Image | S-(2-Aminoethyl) hydrogen sulfurothioate | C2H7NO3S2

S-(2-Aminoethyl) hydrogen sulfurothioate

  • Molecular FormulaC2H7NO3S2
  • Average mass157.212 Da
  • Monoisotopic mass156.986740 Da
  • ChemSpider ID68722

More details:






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

220-917-1 [EINECS]
2937-53-3 [RN]
Hydrogénosulfurothioate de S-(2-aminoéthyle) [French] [ACD/IUPAC Name]
S-(2-Aminoethyl) hydrogen sulfurothioate [ACD/IUPAC Name]
S-(2-Aminoethyl)hydrogensulfurothioat [German] [ACD/IUPAC Name]
Thiosulfuric acid (H2S2O3), S-(2-aminoethyl) ester [ACD/Index Name]
Thiosulfuric acid (H2S2O3), S-(2-aminoethyl) ester
[(2-aminoethyl)sulfanyl]sulfonic acid
1-azaniumyl-2-sulfonatosulfanylethane
27151-40-2 [RN]
More...

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

BRN 1758955 [DBID]
NSC 202840 [DBID]
NSC202840 [DBID]
USAF EK-8413 [DBID]
WR 361 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.597
    Molar Refractivity: 33.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.44
    ACD/LogD (pH 5.5): -3.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 114 Å2
    Polarizability: 13.2±0.5 10-24cm3
    Surface Tension: 79.0±3.0 dyne/cm
    Molar Volume: 97.7±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) =  -1.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  322.21  (Adapted Stein & Brown method)
        Melting Pt (deg C):  97.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.33E-006  (Modified Grain method)
        Subcooled liquid VP: 3.22E-005 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: -1.96 (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 :   2.65E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.309E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.96  (KowWin est)
      Log Kaw used:  -9.965  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.005
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8265
       Biowin2 (Non-Linear Model)     :   0.8683
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8762  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6642  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3766
       Biowin6 (MITI Non-Linear Model):   0.1918
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0654
     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):  0.00429 Pa (3.22E-005 mm Hg)
      Log Koa (Koawin est  ): 8.005
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000699 
           Octanol/air (Koa) model:  2.48E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0246 
           Mackay model           :  0.0529 
           Octanol/air (Koa) model:  0.00198 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 265.7848 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.975 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0388 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  31.09
          Log Koc:  1.493 
    
     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: -1.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.77E+008  hours   (1.154E+007 days)
        Half-Life from Model Lake : 3.022E+009  hours   (1.259E+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       6.41e-005       0.966        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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