ChemSpider 2D Image | DF6652100 | C18H26N2O5S

DF6652100

  • Molecular FormulaC18H26N2O5S
  • Average mass382.474 Da
  • Monoisotopic mass382.156250 Da
  • ChemSpider ID43456

More details:

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

265-974-3 [EINECS]
65907-30-4 [RN]
8396473 [Beilstein]
Butyl 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl sulfanediylbis(methylcarbamate) [ACD/IUPAC Name]
Butyl 2,3-dihydro-2,2-dimethylbenzofuran-7-yl-N,N'-dimethyl-N,N'-thiodicarbamate
Butyl-2,2-dimethyl-2,3-dihydro-1-benzofur-7-yl-sulfanediylbis(methylcarbamat)
Butyl-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl-sulfandiylbis(methylcarbamat) [German] [ACD/IUPAC Name]
DF6652100
FURATHIOCARB
MFCD00078698
More...

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

WZI2IZ80UY [DBID]
45517_RIEDEL [DBID]
CGA 73102 [DBID]
HSDB 6664 [DBID]
UNII:WZI2IZ80UY [DBID]
UNII-WZI2IZ80UY [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D0974
  • Gas Chromatography

    • Retention Index (Kovats):

      2663 (estimated with error: 89) NIST Spectra mainlib_245892, replib_188776, replib_366466

    • Retention Index (Normal Alkane):

      2520.5 (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: 78320895; 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
      2495 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 78320895; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.0±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1094.51
ACD/KOC (pH 5.5): 5212.81
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1094.51
ACD/KOC (pH 7.4): 5212.81
Polar Surface Area: 94 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 316.6±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 2.24E-006 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):  1.265
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.402 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.376E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -4.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1426
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1680
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7336
 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):  0.000299 Pa (2.24E-006 mm Hg)
  Log Koa (Koawin est  ): 9.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.000292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.266 
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.0228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.1629 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.539 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.499998 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.038 Hrs
   Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2225
      Log Koc:  3.347 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.211E-008  L/mol-sec
  Kb Half-Life at pH 8: 6.840E+005  years  
  Kb Half-Life at pH 7: 6.840E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.449 (BCF = 281)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4528  hours   (188.7 days)
    Half-Life from Model Lake : 4.956E+004  hours   (2065 days)

 Removal In Wastewater Treatment:
    Total removal:              34.35  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0191          0.447        1000       
   Water     16.8            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  4.89            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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