ChemSpider 2D Image | MFCD01741592 | C3H9NO3S2

MFCD01741592

  • Molecular FormulaC3H9NO3S2
  • Average mass171.238 Da
  • Monoisotopic mass171.002380 Da
  • ChemSpider ID145921

More details:

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

13286-24-3 [RN]
Hydrogénosulfurothioate de S-(3-aminopropyle) [French] [ACD/IUPAC Name]
MFCD01741592
S-(3-Aminopropyl) hydrogen sulfurothioate [ACD/IUPAC Name]
S-(3-AMINOPROPYL) HYDROGEN THIOSULFATE
S-(3-Aminopropyl)hydrogensulfurothioat [German] [ACD/IUPAC Name]
Thiosulfuric acid (H2S2O3), S-(3-aminopropyl) ester [ACD/Index Name]
Thiosulfuric acid (H2S2O3), S-(3-aminopropyl) ester
(3-AMINOPROPYL)SULFANYLSULFONIC ACID
1-Propanethiol, 3-amino-, hydrogen sulfate (ester)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2078230 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 37.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -3.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 114.2±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) =  -1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-006  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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: -1.47 (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 :   3.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.047E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.47  (KowWin est)
  Log Kaw used:  -9.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8199
   Biowin2 (Non-Linear Model)     :   0.8438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8452  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3843
   Biowin6 (MITI Non-Linear Model):   0.1957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0913
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 8.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  5.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.0046 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.1979 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.822 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.34
      Log Koc:  1.758 

 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: -1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.177E+008  hours   (9.069E+006 days)
    Half-Life from Model Lake : 2.374E+009  hours   (9.893E+007 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       8.81e-005       0.961        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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