ChemSpider 2D Image | 2212914 | C7H14N2O3S

2212914

  • Molecular FormulaC7H14N2O3S
  • Average mass206.263 Da
  • Monoisotopic mass206.072510 Da
  • ChemSpider ID7843407
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-2-methyl-2-(methylsulfinyl)propanal O-(methylcarbamoyl)oxime
(5E) 8-Oxyde de 7,7-diméthyl-4-oxa-8-thia-2,5-diazanon-5-én-3-one [French] [ACD/IUPAC Name]
(5E)-7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3-on-8-oxid [German] [ACD/IUPAC Name]
(5E)-7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3-one 8-oxide [ACD/IUPAC Name]
1646-87-3 [RN]
2212914
aldicarb sulfoxide
ALDICARB SULFOXIDE, E-ISOMER
Aldicarb-sulfoxide
E-isomeraldicarb sulfoxide
More...

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

5X736K018B [DBID]
UNII:5X736K018B [DBID]
. [DBID] [ISO] [ACD/IUPAC Name] [RN] [Trade name] [USP] [Wiki] [WLN]
36784_RIEDEL [DBID]
BRN 1962013 [DBID]
Caswell No. 011AAA [DBID]
NCGC00090719-01 [DBID]
PS1054_SUPELCO [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Amine; Ether; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D0918
  • Gas Chromatography
    • Retention Index (Kovats):

      1686 (estimated with error: 89) NIST Spectra mainlib_52722
    • Retention Index (Normal Alkane):

      1074.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 1646873; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      1089.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 1646873; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.522
Molar Refractivity: 51.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.59
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.59
Polar Surface Area: 87 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 169.5±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) =  -0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00043  (Modified Grain method)
    VP  (exp database):  1.00E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000333 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9268
       log Kow used: -0.78 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.8e+004 mg/L (25 deg C)
        Exper. Ref:  CARSEL,RF ET AL. (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  28000.00
       Exper. Ref:  CARSEL,RF ET AL. (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-013  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.69E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (KowWin est)
  Log Kaw used:  -7.402  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4654
   Biowin2 (Non-Linear Model)     :   0.1620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1171
   Biowin6 (MITI Non-Linear Model):   0.0451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0177
 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):  0.0444 Pa (0.000333 mm Hg)
  Log Koa (Koawin est  ): 6.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E-005 
       Octanol/air (Koa) model:  1.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00243 
       Mackay model           :  0.00538 
       Octanol/air (Koa) model:  8.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5016 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00391 (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: -0.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 8.678E+005  hours   (3.616E+004 days)
    Half-Life from Model Lake : 9.467E+006  hours   (3.944E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.013           3.8          1000       
   Water     46.7            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  0.0897          8.1e+003     0          
     Persistence Time: 947 hr




                    

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