ChemSpider 2D Image | 1-(Methylsulfanyl)acetaldoxime | C3H7NOS

1-(Methylsulfanyl)acetaldoxime

  • Molecular FormulaC3H7NOS
  • Average mass105.159 Da
  • Monoisotopic mass105.024834 Da
  • ChemSpider ID4517338

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-Hydroxyéthanimidothioate de méthyle [French] [ACD/IUPAC Name]
1-(Methylsulfanyl)acetaldoxime [ACD/IUPAC Name]
237-332-2 [EINECS]
Ethanimidothioic acid, N-hydroxy-, methyl ester, (1E)- [ACD/Index Name]
Methyl (1E)-N-hydroxyethanimidothioate [ACD/IUPAC Name]
Methyl-(1E)-N-hydroxyethanimidothioat [German] [ACD/IUPAC Name]
Methyl-N-hydroxyethanimidothioat
N-Hydroxyéthanimidothioate de méthyle
(E)-N-[1-(METHYLSULFANYL)ETHYLIDENE]HYDROXYLAMINE
1-(MES)-ACETALDEHYDE OXIME
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 194.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.1±6.0 kJ/mol
Flash Point: 71.2±22.6 °C
Index of Refraction: 1.495
Molar Refractivity: 27.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.21
ACD/KOC (pH 5.5): 61.31
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 61.31
Polar Surface Area: 58 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 34.5±7.0 dyne/cm
Molar Volume: 95.0±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) =  1.10
    Log Kow (Exper. database match) =  1.12
       Exper. Ref:  TSCATS

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0928  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.247e+004
       log Kow used: 1.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8761 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (exp database)
  Log Kaw used:  -5.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6975
   Biowin2 (Non-Linear Model)     :   0.8199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9668  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4001
   Biowin6 (MITI Non-Linear Model):   0.3843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  11.1 Pa (0.0831 mm Hg)
  Log Koa (Koawin est  ): 6.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-007 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.78E-006 
       Mackay model           :  2.17E-005 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9281 E-12 cm3/molecule-sec
      Half-Life =     3.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 0.162 (BCF = 1.453)
       log Kow used: 1.12 (expkow database)

 Volatilization from Water:
    Henry LC:  6.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9577  hours   (399 days)
    Half-Life from Model Lake : 1.046E+005  hours   (4357 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.1             87.7         1000       
   Water     35.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 543 hr

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