ChemSpider 2D Image | Insectol | C19H25NO4

Insectol

  • Molecular FormulaC19H25NO4
  • Average mass331.406 Da
  • Monoisotopic mass331.178345 Da
  • ChemSpider ID75773

More details:






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

(1,3,4,5,6,7-Hexahydro-1,3-dioxo-2H-isoindol-2-yl)methyl trans-(±)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate
(1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
(1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarboxylat [German] [ACD/IUPAC Name]
(1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropancarboxylat
(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylate de (1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)méthyle [French] [ACD/IUPAC Name]
2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (1,3,4,5,6,7-hexahydro-1,3-dioxo-2H-isoindol-2-yl)methyl ester
2,2-Dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic Acid Ester with N-(Hydroxymethyl)-1-cyclohexene-1,2-dicarboximide
231-711-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Caswell No. 844 [DBID]
ENT 27339 [DBID]
FMC 9260 [DBID]
HSDB 6738 [DBID]
NIA 9260 [DBID]
SP 1103 [DBID]
45681_RIEDEL [DBID]
AI3-27339 [DBID]
CCRIS 3284 [DBID]
FMC-9260 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 20,000 mg kg-1, ORL-MUS LD50 5,200 mg kg-1, ORL-CKN LD50 5,000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      GHS09 Biosynth W-104333
      H410 Biosynth W-104333
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
      P273; P501 Biosynth W-104333
      Warning Biosynth W-104333
  • Gas Chromatography
    • Retention Index (Kovats):

      2558 (estimated with error: 89) NIST Spectra mainlib_59473, replib_60329, replib_378673, replib_334651, replib_334652
    • Retention Index (Normal Alkane):

      2404.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C/min -> 160 0C ^ 3 0C/min -> 250 0C (20 min); overall run time 62 min; CAS no: 7696120; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Di Muccio, A.; Pelosi, P.; Attard Barbini, D.; Generali, T.; Ausili, A.; Vergori, F., Selective extraction of pyrethroid pesticide residues from milk by solid-matrix dispersion, J. Chromatogr. A, 765, 1997, 51-60.) NIST Spectra nist ri
      2423.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C/min -> 160 0C ^ 3 0C/min -> 250 0C (20 min); overall run time 62 min; CAS no: 7696120; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Di Muccio, A.; Pelosi, P.; Attard Barbini, D.; Generali, T.; Ausili, A.; Vergori, F., Selective extraction of pyrethroid pesticide residues from milk by solid-matrix dispersion, J. Chromatogr. A, 765, 1997, 51-60.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 227.9±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1561.61
ACD/KOC (pH 5.5): 6722.91
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1561.61
ACD/KOC (pH 7.4): 6722.91
Polar Surface Area: 64 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 276.1±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) =  5.54
    Log Kow (Exper. database match) =  4.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-008  (Modified Grain method)
    MP  (exp database):  69 deg C
    BP  (exp database):  185-190 @ 0.1 mm Hg deg C
    VP  (exp database):  7.08E-06 mm Hg at 30 deg C
    Subcooled liquid VP: 1.93E-005 mm Hg (30 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7316
       log Kow used: 4.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.83 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.563 mg/L
    Wat Sol (Exper. database match) =  1.83
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.34E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.451E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (exp database)
  Log Kaw used:  -6.467  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5800
   Biowin2 (Non-Linear Model)     :   0.6590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2986
   Biowin6 (MITI Non-Linear Model):   0.0486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0933
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 11.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.0386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3092 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3533
      Log Koc:  3.548 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.819E-002  L/mol-sec
  Kb Half-Life at pH 8:      90.967  days   
  Kb Half-Life at pH 7:       2.491  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.292 (BCF = 19.59)
       log Kow used: 4.73 (expkow database)

 Volatilization from Water:
    Henry LC:  8.34E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.278E+005  hours   (5325 days)
    Half-Life from Model Lake : 1.394E+006  hours   (5.81E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.014           0.43         1000       
   Water     13.3            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  16.7            8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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