Methyl 7-{(1R,2R,3R)-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-3-methyl-5-oxocyclopentyl}-4,5-heptadienoate

Molecular FormulaC₂₄H₃₀O₅
Average mass398.492 Da
Monoisotopic mass398.209320 Da
ChemSpider ID4943818

- Double-bond stereo
- 4 of 5 defined stereocentres

More details:

Names and Synonyms
Database ID(s)

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

138258-82-9 [RN]

4,5-Heptadienoic acid, 7-[(1R,2R,3R)-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-3-methyl-5-oxocyclopentyl]-, methyl ester [ACD/Index Name]

7-{(1R,2R,3R)-2-[(1E,3R)-3-Hydroxy-4-phénoxy-1-butén-1-yl]-3-méthyl-5-oxocyclopentyl}-4,5-heptadiénoate de méthyle [French] [ACD/IUPAC Name]

Methyl 7-{(1R,2R,3R)-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-3-methyl-5-oxocyclopentyl}-4,5-heptadienoate [ACD/IUPAC Name]

Methyl-7-{(1R,2R,3R)-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-3-methyl-5-oxocyclopentyl}-4,5-heptadienoat [German] [ACD/IUPAC Name]

4,5-Heptadienoic acid, 7-(2-(3-hydroxy-4-phenoxy-1-butenyl)-3-methyl-5-oxocyclopentyl)-, methyl ester, (1R-(1α(R*),2β(1E,3R*),3α))-

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

7ZF8TDK8XO [DBID]

RS 61565 [DBID]

RS-61565 [DBID]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.1±0.1 g/cm³
Boiling Point:	538.6±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	85.9±3.0 kJ/mol
Flash Point:	178.2±23.6 °C
Index of Refraction:	1.559
Molar Refractivity:	115.0±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	11
#Rule of 5 Violations:	0

ACD/LogP:	3.47
ACD/LogD (pH 5.5):	3.09
ACD/BCF (pH 5.5):	132.32
ACD/KOC (pH 5.5):	1148.86
ACD/LogD (pH 7.4):	3.09
ACD/BCF (pH 7.4):	132.32
ACD/KOC (pH 7.4):	1148.86
Polar Surface Area:	73 Å²
Polarizability:	45.6±0.5 10^-24cm³
Surface Tension:	39.2±3.0 dyne/cm
Molar Volume:	356.2±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-010 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):  1.39
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.790E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -11.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1576
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6152
   Biowin6 (MITI Non-Linear Model):   0.2401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1511
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 15.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  1.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.8081 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 177.4081 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.756 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.723 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.633750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.633751 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.017 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.333 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1220
      Log Koc:  3.086 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.145E-002  L/mol-sec
  Kb Half-Life at pH 8:     155.913  days   
  Kb Half-Life at pH 7:       4.269  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.132 (BCF = 135.6)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.119E+009  hours   (2.55E+008 days)
    Half-Life from Model Lake : 6.675E+010  hours   (2.781E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00842         0.864        1000       
   Water     11.2            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  8.82            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

Click to predict properties on the Chemicalize site

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Methyl 7-{(1R,2R,3R)-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-3-methyl-5-oxocyclopentyl}-4,5-heptadienoate

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