ChemSpider 2D Image | (Methylamino){[(Z)-(2-methyl-1,3-oxathiolan-4-ylidene)amino]oxy}methanone | C6H10N2O3S

(Methylamino){[(Z)-(2-methyl-1,3-oxathiolan-4-ylidene)amino]oxy}methanone

  • Molecular FormulaC6H10N2O3S
  • Average mass190.220 Da
  • Monoisotopic mass190.041214 Da
  • ChemSpider ID4590327

  • Double-bond stereo - Double-bond stereo

More details:

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

(Methylamino){[(Z)-(2-methyl-1,3-oxathiolan-4-yliden)amino]oxy}methanon [German] [ACD/IUPAC Name]
(Methylamino){[(Z)-(2-methyl-1,3-oxathiolan-4-ylidene)amino]oxy}methanone [ACD/IUPAC Name]
(Méthylamino){[(Z)-(2-méthyl-1,3-oxathiolan-4-ylidène)amino]oxy}méthanone [French] [ACD/IUPAC Name]
1,3-Oxathiolan-4-one, 2-methyl-, O-[(methylamino)carbonyl]oxime, (4Z)- [ACD/Index Name]
1,3-Oxathiolan-4-one, 2-methyl-, O-((methylamino)carbonyl)oxime, (Z)-
1,3-Oxathiolan-4-one, 2-methyl-, O-((methylamino)carbonyl)oxime, syn-
1,3-OXATHIOLAN-4-ONE,2-METHYL-,O-((METHYLAMINO)CARBONYL)OXIME,SYN-
54266-45-4 [RN]
MFCD01710262
syn-2-Methyl-1,3-oxathiolan-4-one O-((methylamino)carbonyl)oxime
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 44.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 41.77
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 41.77
Polar Surface Area: 85 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 133.1±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00322  (Modified Grain method)
    Subcooled liquid VP: 0.00787 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):  1.702e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5905e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.735E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3096
   Biowin2 (Non-Linear Model)     :   0.0422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7701  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1807
   Biowin6 (MITI Non-Linear Model):   0.0508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3391
 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):  1.05 Pa (0.00787 mm Hg)
  Log Koa (Koawin est  ): 9.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-006 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000103 
       Mackay model           :  0.000229 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1476 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.750E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.549  years  
  Kb Half-Life at pH 7:     125.485  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.764E+007  hours   (3.235E+006 days)
    Half-Life from Model Lake :  8.47E+008  hours   (3.529E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00024         3.71         1000       
   Water     37.3            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr

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