ChemSpider 2D Image | Phenothrin | C23H26O3

Phenothrin

  • Molecular FormulaC23H26O3
  • Average mass350.451 Da
  • Monoisotopic mass350.188202 Da
  • ChemSpider ID4603

More details:

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

(±)-cis,trans-2,2-Dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic Acid m-Phenoxybenzyl Ester
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
(R)-Phenothrin
2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylate de 3-phénoxybenzyle [French] [ACD/IUPAC Name]
2,2-Diméthyl-3-(2-méthyl-1-propèn-1-yl)cyclopropanecarboxylate de 3-phénoxybenzyle
247-404-5 [EINECS]
26002-80-2 [RN]
3-Phenoxybenzyl (-)-cis-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate
3-Phenoxybenzyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
3-Phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5705 [DBID]
8788185 [DBID]
S 2539 [DBID]
36193_RIEDEL [DBID]
6JX527V7HJ [DBID]
ABC20759M6 [DBID]
AI3-29062 [DBID]
C14387 [DBID]
Caswell No. 652B [DBID]
CCRIS 2502 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      2602 (estimated with error: 89) NIST Spectra mainlib_119005, mainlib_290215, mainlib_366522, replib_222177, replib_297558, replib_378623, replib_290214

    • Retention Index (Normal Alkane):

      2531 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 26002802; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2545 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 26002802; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 186.6±23.3 °C
Index of Refraction: 1.588
Molar Refractivity: 105.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 6.69
ACD/BCF (pH 5.5): 71770.75
ACD/KOC (pH 5.5): 104104.02
ACD/LogD (pH 7.4): 6.69
ACD/BCF (pH 7.4): 71770.75
ACD/KOC (pH 7.4): 104104.02
Polar Surface Area: 36 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 312.7±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-006  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  > 290 @ 760 mm Hg deg C
    VP  (exp database):  1.43E-07 mm Hg at 21 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002254
       log Kow used: 7.54 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0097 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); <9.7 ug/L

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072332 mg/L
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  TOMLIN,C (1997); <9.7 ug/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 6.80E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.928E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -3.556  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3271
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1092
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 11.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.0306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.71 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.2247 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 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): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.784E+005
      Log Koc:  5.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.021E-002  L/mol-sec
  Kb Half-Life at pH 8:     199.518  days   
  Kb Half-Life at pH 7:       5.463  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.425 (BCF = 265.9)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      163.1  hours   (6.796 days)
    Half-Life from Model Lake :       1936  hours   (80.67 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00787         0.506        1000       
   Water     1.98            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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