ChemSpider 2D Image | benazolin [ANSI, WSSA] | C9H6ClNO3S

benazolin [ANSI, WSSA]

  • Molecular FormulaC9H6ClNO3S
  • Average mass243.667 Da
  • Monoisotopic mass242.975693 Da
  • ChemSpider ID18521

More details:






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

(4-Chlor-2-oxo-1,3-benzothiazol-3(2H)-yl)essigsäure [German] [ACD/IUPAC Name]
(4-Chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid [ACD/IUPAC Name]
(4-Chloro-2-oxobenzothiazolin-3-yl)acetic acid [ACD/IUPAC Name]
223-297-0 [EINECS]
3(2H)-Benzothiazoleacetic acid, 4-chloro-2-oxo- [ACD/Index Name]
3813-05-6 [RN]
4-Chloro-2,3-dihydro-2-oxobenzothiazol-3-ylacetic acid [ACD/IUPAC Name]
Acide (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acétique [French] [ACD/IUPAC Name]
benazolin [ANSI, WSSA] [BSI] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BEN 30 [DBID]
BTS 7693 [DBID]
33380_RIEDEL [DBID]
BA 7688 [DBID]
BEN-30 [DBID]
BRN 0749788 [DBID]
EX 10781 [DBID]
NSC 521058 [DBID]
NSC521058 [DBID]
RD 7693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3<element>H</element>)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A po st-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. ChEBI CHEBI:81951
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 468.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 237.1±31.5 °C
Index of Refraction: 1.684
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.06
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 71.8±3.0 dyne/cm
Molar Volume: 149.7±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  6327
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14373 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.726E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -7.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6724
   Biowin2 (Non-Linear Model)     :   0.3426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8054  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9748  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1940
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8136
 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):  0.000505 Pa (3.79E-006 mm Hg)
  Log Koa (Koawin est  ): 8.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00594 
       Octanol/air (Koa) model:  0.000144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.0860 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.831 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.22
      Log Koc:  1.153 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+006  hours   (6.152E+004 days)
    Half-Life from Model Lake : 1.611E+007  hours   (6.711E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0167          3.53         1000       
   Water     33.3            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 606 hr




                    

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