ChemSpider 2D Image | Binapacryl | C15H18N2O6

Binapacryl

  • Molecular FormulaC15H18N2O6
  • Average mass322.313 Da
  • Monoisotopic mass322.116486 Da
  • ChemSpider ID9817

More details:

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

2-(butan-2-yl)-4,6-dinitrophenyl 3-methylbut-2-enoate
207-612-9 [EINECS]
2-Butenoic acid, 3-methyl-, 2-(1-methylpropyl)-4,6-dinitrophenyl ester [ACD/Index Name]
2-Butenoic acid, 3-methyl-, 2-(1-methylpropyl)-4,6-dinitrophenyl ester (9CI)
2-sec-Butyl-4,6-dinitrophenyl 3,3-Dimethylacrylate
2-sec-Butyl-4,6-dinitrophenyl 3-methyl-2-butenoate [ACD/IUPAC Name]
2-sec-Butyl-4,6-dinitrophenyl 3-methylbut-2-enoate
2-sec-Butyl-4,6-dinitrophenyl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-sec-Butyl-4,6-dinitrophenyl-3-methylbut-2-enoat
3-Méthyl-2-buténoate de 2-sec-butyl-4,6-dinitrophényle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2013712 [DBID]
ENT 25793 [DBID]
45346_RIEDEL [DBID]
AI3-25793 [DBID]
BRN 2013712 [DBID]
Caswell No. 086 [DBID]
ENT 25,793 [DBID]
EPA Pesticide Chemical Code 012201 [DBID]
FMC 9044 [DBID]
HOE 2784 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      2482 (estimated with error: 89) NIST Spectra mainlib_291673, replib_98734, replib_290245
      2200 (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: 485314; 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
      2247 (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: 485314; 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):

      2195.3 (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: 485314; 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
      2204.3 (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: 485314; 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
      2222 (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: 485314; 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
      2218.2 (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: 485314; 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: 436.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 171.7±30.7 °C
Index of Refraction: 1.553
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1214.76
ACD/KOC (pH 5.5): 5616.65
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1214.76
ACD/KOC (pH 7.4): 5616.65
Polar Surface Area: 118 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 260.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-007  (Modified Grain method)
    MP  (exp database):  70 deg C
    VP  (exp database):  3.16E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 8.81E-007 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):  0.5446
       log Kow used: 4.49 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1 mg/L (20 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SR (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0936 mg/L
    Wat Sol (Exper. database match) =  1.00
       Exper. Ref:  WORTHING,CR & WALKER,SR (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.34E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.133E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -5.261  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2129
   Biowin2 (Non-Linear Model)     :   0.1269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2131  (months      )
   Biowin4 (Primary Survey Model) :   3.3264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2143
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0582
 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):  0.000117 Pa (8.81E-007 mm Hg)
  Log Koa (Koawin est  ): 9.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.00138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  0.0997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5825 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.711 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5283
      Log Koc:  3.723 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.364E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.606  days   
  Kb Half-Life at pH 7:     126.061  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.755 (BCF = 568.6)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       7846  hours   (326.9 days)
    Half-Life from Model Lake : 8.574E+004  hours   (3573 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.057           2.48         1000       
   Water     11.5            1.44e+003    1000       
   Soil      77.3            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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