ChemSpider 2D Image | 1-Sulfinylethanamine | C2H5NOS

1-Sulfinylethanamine

  • Molecular FormulaC2H5NOS
  • Average mass91.132 Da
  • Monoisotopic mass91.009186 Da
  • ChemSpider ID91079

More details:

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

1-Sulfinylethanamin [German] [ACD/IUPAC Name]
1-Sulfinylethanamine [ACD/IUPAC Name]
1-Sulfinyléthanamine [French] [ACD/IUPAC Name]
2669-09-2 [RN]
Ethanamine, 1-sulfinyl- [ACD/Index Name]
Ethanethioamide, S-oxide
Acetamide, thio-, S-oxide
Ethanethioamide, S-oxide (9CI)
Thioacetamide S-oxide
Thioacetamide sulfoxide
More...

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

BRN 1901536 [DBID]
NSC 371202 [DBID]
NSC371202 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 146.4±23.0 °C at 760 mmHg
Vapour Pressure: 4.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 42.3±22.6 °C
Index of Refraction: 1.531
Molar Refractivity: 22.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 43 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 71.6±7.0 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) =  -6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.732  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -6.51 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.777E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.51  (KowWin est)
  Log Kaw used:  -4.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -1.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7042
   Biowin2 (Non-Linear Model)     :   0.8474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9978  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4414
   Biowin6 (MITI Non-Linear Model):   0.4786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  88.8 Pa (0.666 mm Hg)
  Log Koa (Koawin est  ): -1.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E-008 
       Octanol/air (Koa) model:  3.24E-015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-006 
       Mackay model           :  2.7E-006 
       Octanol/air (Koa) model:  2.59E-013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1673 E-12 cm3/molecule-sec
      Half-Life =     0.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.96E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.403
      Log Koc:  0.806 

 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: -6.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      974.7  hours   (40.61 days)
    Half-Life from Model Lake : 1.071E+004  hours   (446.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            12.1         1000       
   Water     47.2            360          1000       
   Soil      51.3            720          1000       
   Sediment  0.0863          3.24e+003    0          
     Persistence Time: 353 hr

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