ChemSpider 2D Image | (1E)-1-(Hydroxysulfanyl)ethanimine | C2H5NOS

(1E)-1-(Hydroxysulfanyl)ethanimine

  • Molecular FormulaC2H5NOS
  • Average mass91.132 Da
  • Monoisotopic mass91.009186 Da
  • ChemSpider ID10123912

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(Hydroxysulfanyl)ethanimin [German] [ACD/IUPAC Name]
(1E)-1-(Hydroxysulfanyl)ethanimine [ACD/IUPAC Name]
(1E)-1-(Hydroxysulfanyl)éthanimine [French] [ACD/IUPAC Name]
Ethanimine, 1-(hydroxythio)-, (1E)- [ACD/Index Name]
Acetamide, thio-, S-oxide
Ethanethioamide, S-oxide
Thioacetamide S-oxide
Thioacetamide sulfoxide

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

c1149 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 155.7±23.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.7±6.0 kJ/mol
Flash Point: 47.9±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: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -2.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0344  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5896
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7185.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.996E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -5.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.138
      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):  4.16 Pa (0.0312 mm Hg)
  Log Koa (Koawin est  ): 7.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-007 
       Octanol/air (Koa) model:  3.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-005 
       Mackay model           :  5.77E-005 
       Octanol/air (Koa) model:  0.00027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3073 E-12 cm3/molecule-sec
      Half-Life =    34.809 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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 = 0.492 (BCF = 3.102)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8859  hours   (369.1 days)
    Half-Life from Model Lake : 9.672E+004  hours   (4030 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.12            835          1000       
   Water     29.6            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 605 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0344  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5896
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7185.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.996E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -5.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.138
      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):  4.16 Pa (0.0312 mm Hg)
  Log Koa (Koawin est  ): 7.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-007 
       Octanol/air (Koa) model:  3.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-005 
       Mackay model           :  5.77E-005 
       Octanol/air (Koa) model:  0.00027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3073 E-12 cm3/molecule-sec
      Half-Life =    34.809 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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 = 0.492 (BCF = 3.102)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8859  hours   (369.1 days)
    Half-Life from Model Lake : 9.672E+004  hours   (4030 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.12            835          1000       
   Water     29.6            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 605 hr

Click to predict properties on the Chemicalize site


Advertisement