ChemSpider 2D Image | Methyl 3-methyl-3-(2-(2,6,6-trimethylcyclohex-2-en-1-yl)vinyl)oxirane-2-carboxylate | C16H24O3

Methyl 3-methyl-3-(2-(2,6,6-trimethylcyclohex-2-en-1-yl)vinyl)oxirane-2-carboxylate

  • Molecular FormulaC16H24O3
  • Average mass264.360 Da
  • Monoisotopic mass264.172546 Da
  • ChemSpider ID4582277
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-2,3-Anhydro-4,5-didésoxy-3-méthyl-5-(2,6,6-triméthyl-2-cyclohexén-1-yl)pent-4-énonate de méthyle [French] [ACD/IUPAC Name]
267-660-1 [EINECS]
Methyl (4E)-2,3-anhydro-4,5-dideoxy-3-methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-enonate [ACD/IUPAC Name]
Methyl (4E)-2,3-anhydro-4,5-dideoxy-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-enonate
Methyl 3-methyl-3-(2-(2,6,6-trimethylcyclohex-2-en-1-yl)vinyl)oxirane-2-carboxylate
Methyl-(4E)-2,3-anhydro-4,5-didesoxy-3-methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-enonat [German] [ACD/IUPAC Name]
Oxiranecarboxylic acid, 3-methyl-3-(2-(2,6,6-trimethyl-2-cyclohexen-1-yl)ethenyl)-, methyl ester
Pent-4-enonic acid, 2,3-anhydro-4,5-dideoxy-3-C-methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, methyl ester, (4E)- [ACD/Index Name]
67905-40-2 [RN]
methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)vinyl]oxirane-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC717805 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 320.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 131.7±22.5 °C
Index of Refraction: 1.568
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 899.75
ACD/KOC (pH 5.5): 4530.67
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 899.75
ACD/KOC (pH 7.4): 4530.67
Polar Surface Area: 39 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 240.1±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000148  (Modified Grain method)
    Subcooled liquid VP: 0.000699 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):  0.3702
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -3.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0806
   Biowin2 (Non-Linear Model)     :   0.0282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4910
   Biowin6 (MITI Non-Linear Model):   0.1719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6973
 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):  0.0932 Pa (0.000699 mm Hg)
  Log Koa (Koawin est  ): 8.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-005 
       Octanol/air (Koa) model:  8.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00116 
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  0.00663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.6690 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 157.2690 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.858 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.816 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.568748 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.631 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.623 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.9
      Log Koc:  2.729 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

  Total Ka (acid-catalyzed) at 25 deg C :  3.504E+000  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  8.215E-001  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:      22.892  days     [cis-isomer]
  Ka Half-Life at pH 7:      97.652  days     [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.560 (BCF = 3634)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      40.67  hours   (1.695 days)
    Half-Life from Model Lake :      580.1  hours   (24.17 days)

 Removal In Wastewater Treatment:
    Total removal:              88.67  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.84  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0128          0.461        1000       
   Water     6.81            900          1000       
   Soil      47.1            1.8e+003     1000       
   Sediment  46              8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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