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ChemSpider 2D Image | 2-Butoxyethyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate | C16H28O3

2-Butoxyethyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate

  • Molecular FormulaC16H28O3
  • Average mass268.392 Da
  • Monoisotopic mass268.203857 Da
  • ChemSpider ID223024

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-butoxyéthyle [French] [ACD/IUPAC Name]
2-Butoxyethyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
2-Butoxyethyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate
2-Butoxyethyl-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarboxylat [German] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, 2-butoxyethyl ester [ACD/Index Name]

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

AIDS125648 [DBID]
AIDS-125648 [DBID]
NCIOpen2_004291 [DBID]
NSC78836 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 332.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 137.0±20.5 °C
Index of Refraction: 1.498
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3530.60
ACD/KOC (pH 5.5): 12054.35
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3530.60
ACD/KOC (pH 7.4): 12054.35
Polar Surface Area: 36 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 270.4±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000351  (Modified Grain method)
    Subcooled liquid VP: 0.000984 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):  1.06
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -2.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3711
   Biowin2 (Non-Linear Model)     :   0.4920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8238  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6067
   Biowin6 (MITI Non-Linear Model):   0.3845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1638
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.131 Pa (0.000984 mm Hg)
  Log Koa (Koawin est  ): 7.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-005 
       Octanol/air (Koa) model:  1.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000825 
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7741 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 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): 0.00133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  612
      Log Koc:  2.787 

 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 = 1.478 (BCF = 30.06)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.69  hours   (1.487 days)
    Half-Life from Model Lake :      526.7  hours   (21.94 days)

 Removal In Wastewater Treatment:
    Total removal:              76.85  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.89  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0469          0.503        1000       
   Water     17.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  19.1            3.24e+003    0          
     Persistence Time: 549 hr




                    

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