Found 33 results

Search term: MF = 'C_{19}H_{23}ClO_{5}'

ChemSpider 2D Image | 2-[(6-Chloro-1,3-benzodioxol-5-yl)oxy]ethyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate | C19H23ClO5

2-[(6-Chloro-1,3-benzodioxol-5-yl)oxy]ethyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate

  • Molecular FormulaC19H23ClO5
  • Average mass366.836 Da
  • Monoisotopic mass366.123413 Da
  • ChemSpider ID203723

More details:






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

2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylate de 2-[(6-chloro-1,3-benzodioxol-5-yl)oxy]éthyle [French] [ACD/IUPAC Name]
2-[(6-Chlor-1,3-benzodioxol-5-yl)oxy]ethyl-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarboxylat [German] [ACD/IUPAC Name]
2-[(6-Chloro-1,3-benzodioxol-5-yl)oxy]ethyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, 2-[(6-chloro-1,3-benzodioxol-5-yl)oxy]ethyl ester [ACD/Index Name]

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

NSC32518 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 430.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 148.0±27.7 °C
Index of Refraction: 1.579
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11479.82
ACD/KOC (pH 5.5): 28034.35
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11479.82
ACD/KOC (pH 7.4): 28034.35
Polar Surface Area: 54 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 289.5±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 2.92E-006 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):  0.02428
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.366E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -6.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7765
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9356  (months      )
   Biowin4 (Primary Survey Model) :   3.4600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7917
   Biowin6 (MITI Non-Linear Model):   0.4286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2337
 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):  0.000389 Pa (2.92E-006 mm Hg)
  Log Koa (Koawin est  ): 13.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00771 
       Octanol/air (Koa) model:  2.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.218 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.5135 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.013E+004
      Log Koc:  4.304 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.615E-002  L/mol-sec
  Kb Half-Life at pH 8:     306.748  days   
  Kb Half-Life at pH 7:       8.398  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.433 (BCF = 270.9)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.928E+005  hours   (1.22E+004 days)
    Half-Life from Model Lake : 3.194E+006  hours   (1.331E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.00378         0.459        1000       
   Water     2.31            1.44e+003    1000       
   Soil      38.4            2.88e+003    1000       
   Sediment  59.3            1.3e+004     0          
     Persistence Time: 4.39e+003 hr




                    

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