ChemSpider 2D Image | Methothrin | C19H26O3

Methothrin

  • Molecular FormulaC19H26O3
  • Average mass302.408 Da
  • Monoisotopic mass302.188202 Da
  • ChemSpider ID33791

More details:






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

11114-02-6 [RN]
2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylate de 4-(méthoxyméthyl)benzyle [French] [ACD/IUPAC Name]
2,2-Diméthyl-3-(2-méthyl-1-propèn-1-yl)cyclopropanecarboxylate de 4-(méthoxyméthyl)benzyle
4-(Methoxymethyl)benzyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
4-(Methoxymethyl)benzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
4-(Methoxymethyl)benzyl-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarboxylat
4-(Methoxymethyl)benzyl-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)-, [4-(methoxymethyl)phenyl]methyl ester [ACD/Index Name]
Methothrin
[34388-29-9]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 369.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 154.8±22.5 °C
Index of Refraction: 1.554
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9803.41
ACD/KOC (pH 5.5): 25039.02
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9803.41
ACD/KOC (pH 7.4): 25039.02
Polar Surface Area: 36 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 281.3±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-006  (Modified Grain method)
    Subcooled liquid VP: 5.77E-005 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):  0.3811
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.622E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -4.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2465
   Biowin2 (Non-Linear Model)     :   0.0864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1799
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3724
 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):  0.00769 Pa (5.77E-005 mm Hg)
  Log Koa (Koawin est  ): 9.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00039 
       Octanol/air (Koa) model:  0.00135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0139 
       Mackay model           :  0.0303 
       Octanol/air (Koa) model:  0.0976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5077 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 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): 0.0221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3609
      Log Koc:  3.557 

 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 = 1.702 (BCF = 50.34)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1262  hours   (52.58 days)
    Half-Life from Model Lake : 1.391E+004  hours   (579.7 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.015           0.511        1000       
   Water     9.37            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  37.2            8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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