ChemSpider 2D Image | Dinoseb | C10H12N2O5

Dinoseb

  • Molecular FormulaC10H12N2O5
  • Average mass240.213 Da
  • Monoisotopic mass240.074615 Da
  • ChemSpider ID6684

More details:



Featured data source



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

2-(butan-2-yl)-4,6-dinitrophenol
200-838-9 [EINECS]
201-861-7 [EINECS]
2-sec-Butyl-4,6-dinitrophenol [ACD/IUPAC Name]
2-sec-Butyl-4,6-dinitrophenol [German] [ACD/IUPAC Name]
2-sec-Butyl-4,6-dinitrophénol [French] [ACD/IUPAC Name]
4,6-Dinitro-2-sec.butylfenol [Czech]
6-(1-Methyl-propyl)-2,4-dinitrofenol [Dutch]
6-(1-Metil-propil)-2,4-dinitro-fenolo [Italian]
88-85-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ENT 1122 [DBID]
442570_SUPELCO [DBID]
45453_RIEDEL [DBID]
48378_SUPELCO [DBID]
AI3-01122 [DBID]
BNP 20 [DBID]
BNP 30 [DBID]
BRN 3211812 [DBID]
C14302 [DBID]
Caswell No. 392DD [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Strong oxidizing agent. Incompatible with reducing agents, combustible material. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Pesticide; Food Toxin; Metabolite; Herbicide; Synthetic Compound; Acaricide Toxin, Toxin-Target Database T3D4873
      ORL-RAT LD50 25 mg kg-1, SKN-RAT LD50 80 mg kg-1, ORL-MUS LD50 20 mg kg-1, IPR-MUS LD50 8 mg kg-1, SKN-RBT LD50 80 mg kg-1, ORL-GPG LD50 20 mg kg-1, ORL-BWD LD50 7 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth W-100386
      GHS06; GHS08; GHS09 Biosynth W-100386
      H301; H311; H319; H360; H410 Biosynth W-100386
      P201; P273; P280; P301+P310; P305+P351+P338; P308+P313 Biosynth W-100386
      Safety glasses, gloves, good ventilation. Keep off the skin. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A dinitrophenol that is 2,4-dinitrophenol substituted by a butan-2-yl group at position 2. ChEBI CHEBI:83632, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83632
  • Gas Chromatography
    • Retention Index (Kovats):

      2039 (estimated with error: 89) NIST Spectra mainlib_59451, replib_27911, replib_53790, replib_125566, replib_362904
      1800 (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: 88857; 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
      1802 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 88857; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osselton, M.D.; Snelling, R.D., Chromatographic Identification of Pesticides, J. Chromatogr., 368, 1986, 265-271.) NIST Spectra nist ri
      1815 (Program type: Ramp; Column cl... (show more) ass: Semi-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: 88857; Active phase: DB-5; 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):

      1754 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 88857; Active phase: Ultra-1; 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
      1786.3 (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: 88857; 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
      1826.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 88857; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      1845.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 88857; 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
      1801 (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: 88857; 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
      1803.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 88857; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) 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: 318.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 132.0±16.3 °C
Index of Refraction: 1.589
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 7.34
ACD/KOC (pH 5.5): 57.06
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.80
Polar Surface Area: 112 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 178.1±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) =  3.67
    Log Kow (Exper. database match) =  3.56
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-005  (Modified Grain method)
    MP  (exp database):  40 deg C
    BP  (exp database):  332 deg C
    VP  (exp database):  7.50E-05 mm Hg at 24 deg C
    Subcooled liquid VP: 0.000106 mm Hg (24 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  24.41
       log Kow used: 3.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  52 mg/L (25 deg C)
        Exper. Ref:  WSSA (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.553 mg/L
    Wat Sol (Exper. database match) =  52.00
       Exper. Ref:  WSSA (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-008  atm-m3/mole
   Group Method:   1.47E-010  atm-m3/mole
   Exper Database: 4.56E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.634E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (exp database)
  Log Kaw used:  -4.729  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1936
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2565
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0833
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 8.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  4.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.00381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0339 E-12 cm3/molecule-sec
      Half-Life =     2.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3544
      Log Koc:  3.550 

 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 = 2.041 (BCF = 110)
       log Kow used: 3.56 (expkow database)

 Volatilization from Water:
    Henry LC:  4.56E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1992  hours   (82.98 days)
    Half-Life from Model Lake : 2.186E+004  hours   (910.7 days)

 Removal In Wastewater Treatment:
    Total removal:              14.49  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.994           63.6         1000       
   Water     16              900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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