ChemSpider 2D Image | Barban | C11H9Cl2NO2

Barban

  • Molecular FormulaC11H9Cl2NO2
  • Average mass258.101 Da
  • Monoisotopic mass257.001038 Da
  • ChemSpider ID7270

More details:






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

(3-Chlorophényl)carbamate de 4-chloro-2-butyn-1-yle [French] [ACD/IUPAC Name]
101-27-9 [RN]
202-930-4 [EINECS]
4-Chlor-2-butin-1-yl-(3-chlorphenyl)carbamat [German] [ACD/IUPAC Name]
4-Chlorbut-2-in-1-yl-(3-chlorphenyl)carbamat [German]
4-Chloro-2-butyn-1-yl (3-chlorophenyl)carbamate [ACD/IUPAC Name]
4-Chlorobut-2-yn-1-yl (3-chlorophenyl)carbamate
Barban [BSI] [ISO]
Barbanate
Carbamic acid, N-(3-chlorophenyl)-, 4-chloro-2-butyn-1-yl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33306K781F [DBID]
A 980 [DBID]
A-980 [DBID]
AI3-28201 [DBID]
BRN 2376181 [DBID]
C 847 [DBID]
C-847 [DBID]
Caswell No. 068 [DBID]
CS 847 [DBID]
CS-847 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 099887
    • Chemical Class:

      A carbamate ester that is 4-chlorobut-2-yn-1-yl ester of <element>N</element>-(3-chlorophenyl)carbamic acid. A herbicide, it is no longer approved for use within the European Community. ChEBI CHEBI:33421
  • Gas Chromatography
    • Retention Index (Kovats):

      1980 (estimated with error: 89) NIST Spectra mainlib_53655, replib_59434, replib_28951
      2126 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 101279; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2126.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 101279; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2139.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 101279; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri
      2163.9 (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: 101279; 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

Density: 1.4±0.1 g/cm3
Boiling Point: 340.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.9±25.1 °C
Index of Refraction: 1.607
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 558.81
ACD/KOC (pH 5.5): 3221.77
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 558.80
ACD/KOC (pH 7.4): 3221.73
Polar Surface Area: 38 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 185.0±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-005  (Modified Grain method)
    MP  (exp database):  75 deg C
    BP  (exp database):  224 dec deg C
    VP  (exp database):  3.80E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 1.19E-006 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):  26.2
       log Kow used: 3.41 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  11 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.393 mg/L
    Wat Sol (Exper. database match) =  11.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.17E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.574E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -6.320  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4104
   Biowin2 (Non-Linear Model)     :   0.0289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2023  (months      )
   Biowin4 (Primary Survey Model) :   3.4030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0398
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0894
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 9.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.0954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3663 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.318 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.002700 E-17 cm3/molecule-sec
      Half-Life =   424.444 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  843.7
      Log Koc:  2.926 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.693E+003  L/mol-sec
  Kb Half-Life at pH 8:       6.824  minutes
  Kb Half-Life at pH 7:       1.137  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.924 (BCF = 83.98)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  8.04E+004  hours   (3350 days)
    Half-Life from Model Lake : 8.772E+005  hours   (3.655E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0394          4.63         1000       
   Water     11              1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.753           1.3e+004     0          
     Persistence Time: 2.28e+003 hr




                    

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