ChemSpider 2D Image | Empenthrin | C18H26O2

Empenthrin

  • Molecular FormulaC18H26O2
  • Average mass274.398 Da
  • Monoisotopic mass274.193268 Da
  • ChemSpider ID4939400

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-Methyl-4-hepten-1-in-3-yl-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarboxylat [German] [ACD/IUPAC Name]
(4E)-4-Methyl-4-hepten-1-yn-3-yl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
(4E)-4-Methylhept-4-en-1-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylate de (4E)-4-méthyl-4-heptén-1-yn-3-yle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, (2E)-1-ethynyl-2-methyl-2-penten-1-yl ester [ACD/Index Name]
Empenthrin [Wiki]
Vaporthrin
[(E)-1-ethynyl-2-methyl-pent-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
[54406-48-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-29695 [DBID]
BRN 2281977 [DBID]
MA 108 [DBID]
S 2852 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 346.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 144.0±25.3 °C
    Index of Refraction: 1.527
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 5.92
    ACD/BCF (pH 5.5): 18609.59
    ACD/KOC (pH 5.5): 39615.41
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 18609.59
    ACD/KOC (pH 7.4): 39615.41
    Polar Surface Area: 26 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 274.6±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):  322.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00248  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  295.5 deg C
    VP  (exp database):  1.05E-04 mm Hg at 24 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.08639
       log Kow used: 6.21 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.111 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40882 mg/L
    Wat Sol (Exper. database match) =  0.11
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.42E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -1.854  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6072
   Biowin2 (Non-Linear Model)     :   0.8128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5209  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3456
   Biowin6 (MITI Non-Linear Model):   0.0906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0117
 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):  0.014 Pa (0.000105 mm Hg)
  Log Koa (Koawin est  ): 8.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  2.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00768 
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.00227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.8247 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.002998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.188 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.711E+004
      Log Koc:  4.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.024E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.434  years  
  Kb Half-Life at pH 7:      24.338  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.429 (BCF = 268.5)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.000342 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.526  hours
    Half-Life from Model Lake :      188.3  hours   (7.845 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.94  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0061          0.26         1000       
   Water     3.15            900          1000       
   Soil      36.7            1.8e+003     1000       
   Sediment  60.2            8.1e+003     0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


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