ChemSpider 2D Image | S-Bioallethrin | C19H26O3

S-Bioallethrin

  • Molecular FormulaC19H26O3
  • Average mass302.408 Da
  • Monoisotopic mass302.188202 Da
  • ChemSpider ID56563

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(+)-trans-(S)-allethrin
(+)-trans-allethrin
(1R,3R)-2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylate de (1S)-3-allyl-2-méthyl-4-oxo-2-cyclopentén-1-yle [French] [ACD/IUPAC Name]
(1S)-2-methyl-4-oxo-3-prop-2-en-1-ylcyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
(1S)-3-Allyl-2-methyl-4-oxo-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
(1S)-3-Allyl-2-methyl-4-oxo-2-cyclopenten-1-yl-(1R,3R)-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)-, (1S)-2-methyl-4-oxo-3-(2-propen-1-yl)-2-cyclopenten-1-yl ester, (1R,3R)- [ACD/Index Name]
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1S)-2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester, (1R,3R)-
S-Bioallethrin
(+)-cis-(R)-allethrin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GFF4AL7FRM [DBID]
33309_RIEDEL [DBID]
45470_RIEDEL [DBID]
Caswell No. 025A [DBID]
EPA Pesticide Chemical Code 004003 [DBID]
PS790_SUPELCO [DBID]
UNII:GFF4AL7FRM [DBID]
UNII-GFF4AL7FRM [DBID]
ZINC04084049 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3920

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

Density: 1.1±0.1 g/cm3
Boiling Point: 386.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 166.0±27.9 °C
Index of Refraction: 1.515
Molar Refractivity: 86.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4032.67
ACD/KOC (pH 5.5): 13257.97
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4032.67
ACD/KOC (pH 7.4): 13257.97
Polar Surface Area: 43 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 36.4±5.0 dyne/cm
Molar Volume: 287.5±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) =  5.52
    Log Kow (Exper. database match) =  4.78
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-005  (Modified Grain method)
    MP  (exp database):  -40 deg C
    BP  (exp database):  163-170 @ 0.15 mm Hg deg C
    VP  (exp database):  3.30E+05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9838
       log Kow used: 4.78 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.6 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29985 mg/L
    Wat Sol (Exper. database match) =  4.60
       Exper. Ref:  TOMLIN,C (1997)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.04E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (exp database)
  Log Kaw used:  -5.371  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6007
   Biowin2 (Non-Linear Model)     :   0.6497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4748
   Biowin6 (MITI Non-Linear Model):   0.1153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3858
 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):  4.4E+007 Pa (3.3E+005 mm Hg)
  Log Koa (Koawin est  ): 10.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-014 
       Octanol/air (Koa) model:  0.00348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-012 
       Mackay model           :  5.45E-012 
       Octanol/air (Koa) model:  0.218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.2525 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    92.259369 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.887 Min
   Fraction sorbed to airborne particulates (phi): 3.96E-012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3076
      Log Koc:  3.488 

 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 = 1.331 (BCF = 21.41)
       log Kow used: 4.78 (expkow database)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       9792  hours   (408 days)
    Half-Life from Model Lake :  1.07E+005  hours   (4457 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00873         0.237        1000       
   Water     13.5            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  19              8.1e+003     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


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