ChemSpider 2D Image | (+/-)-Methoprene | C19H34O3

(±)-Methoprene

  • Molecular FormulaC19H34O3
  • Average mass310.471 Da
  • Monoisotopic mass310.250793 Da
  • ChemSpider ID4518347
  • Double-bond stereo - Double-bond stereo


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

(±)-Methoprene
(2E,4E)-11-Méthoxy-3,7,11-triméthyl-2,4-dodécadiénoate d'isopropyle [French] [ACD/IUPAC Name]
1-Methylethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2E,4E)- [ACD/Index Name]
254-993-2 [EINECS]
40596-69-8 [RN]
6382
8B830OJ2UX
Isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate [ACD/IUPAC Name]
Isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33375_RIEDEL [DBID]
C14308 [DBID]
Caswell No. 028AAA [DBID]
ENT 70460 [DBID]
EPA Pesticide Chemical Code 105401 [DBID]
EPA Pesticide Chemical Code 105402 [DBID]
HSDB 6926 [DBID]
NCGC00090777-01 [DBID]
OMS 1697 [DBID]
PS1040_SUPELCO [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 385.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 162.4±17.8 °C
Index of Refraction: 1.462
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11752.14
ACD/KOC (pH 5.5): 28508.77
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11752.14
ACD/KOC (pH 7.4): 28508.77
Polar Surface Area: 36 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 339.8±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) =  6.34
    Log Kow (Exper. database match) =  5.50
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000237  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  100 @ 0.05 mm Hg deg C
    VP  (exp database):  2.36E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2142
       log Kow used: 5.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.4 mg/L ( deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2642 mg/L
    Wat Sol (Exper. database match) =  1.40
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-005  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
   Exper Database: 6.89E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.520E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (exp database)
  Log Kaw used:  -3.550  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2426
   Biowin2 (Non-Linear Model)     :   0.0778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3190
   Biowin6 (MITI Non-Linear Model):   0.1235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5889
 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):  0.00315 Pa (2.36E-005 mm Hg)
  Log Koa (Koawin est  ): 9.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000953 
       Octanol/air (Koa) model:  0.000275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0333 
       Mackay model           :  0.0709 
       Octanol/air (Koa) model:  0.0216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.9543 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2830
      Log Koc:  3.452 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.688E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.685  years  
  Kb Half-Life at pH 7:      46.848  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.535 (BCF = 3428)
       log Kow used: 5.50 (expkow database)

 Volatilization from Water:
    Henry LC:  6.89E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      151.5  hours   (6.314 days)
    Half-Life from Model Lake :       1801  hours   (75.03 days)

 Removal In Wastewater Treatment:
    Total removal:              88.29  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.52  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0168          0.638        1000       
   Water     7.2             900          1000       
   Soil      46.7            1.8e+003     1000       
   Sediment  46              8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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