ChemSpider 2D Image | Fuji-one | C12H18O4S2

Fuji-one

  • Molecular FormulaC12H18O4S2
  • Average mass290.399 Da
  • Monoisotopic mass290.064636 Da
  • ChemSpider ID36283

More details:






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

1,3-Dithiolan-2-ylidènemalonate de diisopropyle [French] [ACD/IUPAC Name]
1,3-Dithiolan-2-ylidenepropanedioic acid, bis(1-methylethyl) ester
50512-35-1 [RN]
88HCS898G6
Bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate (9CI)
Di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonate
Diisopropyl 1,3-dithiolan-2-ylidenemalonate [ACD/IUPAC Name]
Di-isopropyl 1,3-dithiolan-2-ylidenemalonate
Diisopropyl 1,3-dithiolan-2-ylidenmalonate
More...

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

NNF 109 [DBID]
BRN 2128528 [DBID]
C11111 [DBID]
CCRIS 4693 [DBID]
NKK 100 [DBID]
NNF-109 [DBID]
SS 11946 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-37239]
      White to light yellow/beige powder Chemodex I0048
      White to light yellow/beige powder. Chemodex I0048
    • Safety:

      20/21/22 Novochemy [NC-37239]
      20/21/36/37/39 Novochemy [NC-37239]
      GHS07; GHS09 Novochemy [NC-37239]
      H332; H403 Novochemy [NC-37239]
      P332+P313; P305+P351+P338 Novochemy [NC-37239]
      Warning Novochemy [NC-37239]
      Xn Novochemy [NC-37239]
    • Chemical Class:

      A malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range o f diseases including <ital>Pyricularia oryzae</ital>, <ital>Helminthosporium sigmoideum</ital> and <ital>Fusarium nivale</ital>. ChEBI CHEBI:6047
      A malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range o f diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6047
  • Gas Chromatography
    • Retention Index (Kovats):

      1945 (estimated with error: 89) NIST Spectra mainlib_372982, replib_290257, replib_366517, replib_378581
      2167 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 50512351; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2175 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 50512351; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2177 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 50512351; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2154.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 50512351; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      2167 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 50512351; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri
      2194 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 4 min; Start time: 1 min; CAS no: 50512351; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Murayama, H.; Mukai, H.; Mitobe, H.; Moriyama, N., Simple method for determining trace pesticides in air using extraction disks, Anal. Sci., 16, 2000, 257-263.) NIST Spectra nist ri
      2164.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 75C =>10C/min =>200C(2min)=5C/min =>250C=> 10C/min =>290C (6.5min); CAS no: 50512351; Active phase: NB-5; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Sasano, R.; Hamada, T.; Kurano, M.; Furuno, M., On-line coupling of solid-phase extraction to gas chromatography with fast solvent vaporization and concentration in an open injector liner. Analysis of pesticides in aqueous samples, J. Chromatogr. A, 896, 2000, 41-49.) NIST Spectra nist ri
      3254 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 50512351; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
    • Retention Index (Linear):

      2198 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 50512351; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) 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: 353.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 159.0±15.9 °C
Index of Refraction: 1.547
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.38
ACD/KOC (pH 5.5): 1777.11
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 243.38
ACD/KOC (pH 7.4): 1777.11
Polar Surface Area: 103 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 236.3±3.0 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) =  2.79
    Log Kow (Exper. database match) =  2.88
       Exper. Ref:  Saito,H et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000185  (Modified Grain method)
    MP  (exp database):  54 deg C
    BP  (exp database):  168 @ 0.5 mm Hg deg C
    VP  (exp database):  1.43E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0277 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):  48.46
       log Kow used: 2.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  54 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1484.9 mg/L
    Wat Sol (Exper. database match) =  54.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.01E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (exp database)
  Log Kaw used:  -2.384  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9577
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8379  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8867  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4754
   Biowin6 (MITI Non-Linear Model):   0.3511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2898
 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):  3.69 Pa (0.0277 mm Hg)
  Log Koa (Koawin est  ): 5.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-007 
       Octanol/air (Koa) model:  4.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.93E-005 
       Mackay model           :  6.5E-005 
       Octanol/air (Koa) model:  3.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2219 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.644 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.72E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  301.5
      Log Koc:  2.479 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.938E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.476  years  
  Kb Half-Life at pH 7:      74.759  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.518 (BCF = 32.93)
       log Kow used: 2.88 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000101 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      11.62  hours
    Half-Life from Model Lake :      269.6  hours   (11.23 days)

 Removal In Wastewater Treatment:
    Total removal:               9.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.54  percent
    Total to Air:                4.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.92            6.97         1000       
   Water     22.7            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.304           3.24e+003    0          
     Persistence Time: 416 hr




                    

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