ChemSpider 2D Image | bentazone [JMAF] | C10H12N2O3S

bentazone [JMAF]

  • Molecular FormulaC10H12N2O3S
  • Average mass240.279 Da
  • Monoisotopic mass240.056870 Da
  • ChemSpider ID2238

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Featured data source



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

1H-2,1,3-Benzothiadiazin-4(3H)-one, 3-(1-methylethyl)-, 2,2-dioxide [ACD/Index Name]
1H-2,1,3-Benzothiadiazin-4(3H)-one, 3-(1-methylethyl)-, 2,2-dioxide (9CI)
1H-2,1,3-Benzothiadiazin-4(3H)-one, 3-isopropyl-, 2,2-dioxide (8CI)
2,2-Dioxyde de 3-isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one [French] [ACD/IUPAC Name]
246-585-8 [EINECS]
25057-89-0 [RN]
3-(1-Methylethyl)-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide
3-(propan-2-yl)-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide
3-Isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-on-2,2-dioxid [German] [ACD/IUPAC Name]
3-Isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CRIS 6977 [DBID]
45341_RIEDEL [DBID]
BAS 3510 [DBID]
BRN 0530220 [DBID]
C10965 [DBID]
Caswell No. 509C [DBID]
CCRIS 6977 [DBID]
DivK1c_006558 [DBID]
EPA Pesticide Chemical Code 275200 [DBID]
HSDB 3430 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A benzothiadiazine that is 1<element>H</element>-2,1,3-benzothiadiazin-4(3<element>H</element>)-one 2,2-dioxide substituted by an isopropyl group at position 3. ChEBI CHEBI:3018
    • Drug Status:

      agricultural use Microsource [00330039]
    • Compound Source:

      synthetic Microsource [00330039]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1926 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 25057890; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 395.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.1±23.2 °C
Index of Refraction: 1.583
Molar Refractivity: 59.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.88
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.08
Polar Surface Area: 75 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 178.5±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) =  1.67
    Log Kow (Exper. database match) =  2.34
       Exper. Ref:  Saito,H et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-007  (Modified Grain method)
    MP  (exp database):  138 deg C
    VP  (exp database):  3.45E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 4.52E-005 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  268.6
       log Kow used: 2.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.13 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  SHIU,WY ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.18E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.013E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (exp database)
  Log Kaw used:  -7.050  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6332
   Biowin2 (Non-Linear Model)     :   0.4005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0197
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1294
 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):  0.00603 Pa (4.52E-005 mm Hg)
  Log Koa (Koawin est  ): 9.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000498 
       Octanol/air (Koa) model:  0.000603 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  0.046 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1752 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.51
      Log Koc:  1.574 

 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 = 1.102 (BCF = 12.64)
       log Kow used: 2.34 (expkow database)

 Volatilization from Water:
    Henry LC:  2.18E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.163E+005  hours   (1.735E+004 days)
    Half-Life from Model Lake : 4.542E+006  hours   (1.892E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.019           4.13         1000       
   Water     18.5            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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