ChemSpider 2D Image | (1S)-2-Methyl-4-oxo-3-[(2E)-2,4-pentadien-1-yl]-2-cyclopenten-1-yl-(1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropancarboxylat | C22H28O5

(1S)-2-Methyl-4-oxo-3-[(2E)-2,4-pentadien-1-yl]-2-cyclopenten-1-yl-(1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropancarboxylat

  • Molecular FormulaC22H28O5
  • Average mass372.455 Da
  • Monoisotopic mass372.193665 Da
  • ChemSpider ID4938340
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,3R)-3-[(1E)-3-Méthoxy-2-méthyl-3-oxo-1-propén-1-yl]-2,2-diméthylcyclopropanecarboxylate de (1S)-2-méthyl-4-oxo-3-[(2E)-2,4-pentadién-1-yl]-2-cyclopentén-1-yle [French] [ACD/IUPAC Name]
(1R,3R)-3-[(1E)-3-Méthoxy-2-méthyl-3-oxo-1-propèn-1-yl]-2,2-diméthylcyclopropanecarboxylate de (1S)-2-méthyl-4-oxo-3-[(2E)-2,4-pentadièn-1-yl]-2-cyclopentén-1-yle
(1S)-2-Methyl-4-oxo-3-[(2E)-2,4-pentadien-1-yl]-2-cyclopenten-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
(1S)-2-Methyl-4-oxo-3-[(2E)-2,4-pentadien-1-yl]-2-cyclopenten-1-yl-(1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropancarboxylat
(1S)-2-Methyl-4-oxo-3-[(2E)-2,4-pentadien-1-yl]-2-cyclopenten-1-yl-(1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
(1S)-2-Methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate
(1S)-2-Methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl-(1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropancarboxylat
121-29-9 [RN]
204-462-6 [EINECS]
Cyclopropanecarboxylic acid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-, (1S)-2-methyl-4-oxo-3-[(2E)-2,4-pentadien-1-yl]-2-cyclopenten-1-yl ester, (1R,3R)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS105439 [DBID]
AIDS-105439 [DBID]
ENT 7,543 [DBID]
HSDB 6303 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 203.8±28.8 °C
Index of Refraction: 1.528
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1339.99
ACD/KOC (pH 5.5): 6025.30
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1339.99
ACD/KOC (pH 7.4): 6025.30
Polar Surface Area: 70 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 332.3±5.0 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) =  5.33
    Log Kow (Exper. database match) =  4.30
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-007  (Modified Grain method)
    BP  (exp database):  200 @ 0.1 mm Hg deg C
    VP  (exp database):  3.98E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 4.56E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9624
       log Kow used: 4.30 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (exp database)
  Log Kaw used:  -7.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7415
   Biowin2 (Non-Linear Model)     :   0.9759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6225
   Biowin6 (MITI Non-Linear Model):   0.1742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3610
 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):  0.000608 Pa (4.56E-006 mm Hg)
  Log Koa (Koawin est  ): 11.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.5491 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.713120 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.181 Min
   Fraction sorbed to airborne particulates (phi): 0.217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3027
      Log Koc:  3.481 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.109E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.980  years  
  Kb Half-Life at pH 7:      19.799  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.961 (BCF = 9.141)
       log Kow used: 4.30 (expkow database)

 Volatilization from Water:
    Henry LC:  7.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+006  hours   (6.371E+004 days)
    Half-Life from Model Lake : 1.668E+007  hours   (6.95E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00466         0.317        1000       
   Water     12.5            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  5.91            8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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