ChemSpider 2D Image | pinoxaden | C23H32N2O4

pinoxaden

  • Molecular FormulaC23H32N2O4
  • Average mass400.511 Da
  • Monoisotopic mass400.236206 Da
  • ChemSpider ID182281

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243973-20-8 [RN]
8-(2,6-Diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl pivalate [ACD/IUPAC Name]
8-(2,6-Diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl-2,2-dimethylpropanoat
8-(2,6-Diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-ylpivalat [German] [ACD/IUPAC Name]
MFCD08690563 [MDL number]
pinoxaden [BSI] [ISO]
pinoxadène [French] [ISO]
Pivalate de 8-(2,6-diéthyl-4-méthylphényl)-7-oxo-1,2,4,5-tétrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazépin-9-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl ester [ACD/Index Name]
U55GLF9LV9
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  • Miscellaneous
    • Safety:

      Flammable/Irritant SynQuest 4H29-1-2J
    • Chemical Class:

      A pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7<element>H</element>-pyrazolo[1,2-<ital>d</ital>][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-diethyl-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops. ChEBI CHEBI:83524

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 269.1±32.9 °C
Index of Refraction: 1.572
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 486.53
ACD/KOC (pH 5.5): 2917.69
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 486.53
ACD/KOC (pH 7.4): 2917.69
Polar Surface Area: 59 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 341.1±5.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1.31E-008 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):  2.594
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  841.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3638
   Biowin2 (Non-Linear Model)     :   0.1171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0089  (months      )
   Biowin4 (Primary Survey Model) :   3.1301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0391
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2677
 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):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (Koawin est  ): 14.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.3094 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9230
      Log Koc:  3.965 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.579E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.898  years  
  Kb Half-Life at pH 7:      28.980  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.067 (BCF = 116.7)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+010  hours   (4.209E+008 days)
    Half-Life from Model Lake : 1.102E+011  hours   (4.591E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       5.45e-005       1.85         1000       
   Water     9.05            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.978           1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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