ChemSpider 2D Image | Bromethrin | C20H20Br2O3

Bromethrin

  • Molecular FormulaC20H20Br2O3
  • Average mass468.179 Da
  • Monoisotopic mass465.977905 Da
  • ChemSpider ID165953

More details:






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

(5-Benzyl-3-furyl)methyl 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
(5-Benzyl-3-furyl)methyl-3-(2,2-dibromvinyl)-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
3-(2,2-Dibromovinyl)-2,2-diméthylcyclopropanecarboxylate de (5-benzyl-3-furyl)méthyle [French] [ACD/IUPAC Name]
42789-03-7 [RN]
Bromethrin
Cyclopropanecarboxylic acid, 3-(2,2-dibromoethenyl)-2,2-dimethyl-, [5-(phenylmethyl)-3-furanyl]methyl ester [ACD/Index Name]
IX5R90QY2A
UNII:IX5R90QY2A
(5-Benzyl-3-furyl)methyl-2(2,2-dibromovinyl)-3,3-dimethylcyclopropanecarboxylate
(5-BENZYLFURAN-3-YL)METHYL 3-(2,2-DIBROMOETHENYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 470.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.1±28.7 °C
Index of Refraction: 1.635
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41339.48
ACD/KOC (pH 5.5): 70141.79
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 41339.48
ACD/KOC (pH 7.4): 70141.79
Polar Surface Area: 39 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 297.7±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-009  (Modified Grain method)
    Subcooled liquid VP: 3.2E-007 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):  0.001791
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -5.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6053
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0977  (months      )
   Biowin4 (Primary Survey Model) :   3.2549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0978
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6592
 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):  4.27E-005 Pa (3.2E-007 mm Hg)
  Log Koa (Koawin est  ): 12.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.717 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.7143 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.022295 E-17 cm3/molecule-sec
      Half-Life =    51.402 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.253E+005
      Log Koc:  5.629 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.705E-001  L/mol-sec
  Kb Half-Life at pH 8:      47.042  days   
  Kb Half-Life at pH 7:       1.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.884 (BCF = 765.3)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.409E+004  hours   (587.2 days)
    Half-Life from Model Lake : 1.539E+005  hours   (6414 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.0121          1.23         1000       
   Water     1.67            1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.6            1.3e+004     0          
     Persistence Time: 4.55e+003 hr




                    

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