ChemSpider 2D Image | SC46275 | C25H36O5

SC46275

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID4470915
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4Z)-7-{(1R,2R,3R)-2-[(1E,4R,5E)-6-(1-Cyclopentén-1-yl)-4-hydroxy-4-méthyl-1,5-hexadién-1-yl]-3-hydroxy-5-oxocyclopentyl}-4-hepténoate de méthyle [French] [ACD/IUPAC Name]
110902-56-2 [RN]
137255-19-7 [RN]
4-Heptenoic acid, 7-[(1R,2R,3R)-2-[(1E,4R,5E)-6-(1-cyclopenten-1-yl)-4-hydroxy-4-methyl-1,5-hexadien-1-yl]-3-hydroxy-5-oxocyclopentyl]-, methyl ester, (4Z)- [ACD/Index Name]
FZ6T2MQR9R
Methyl (4Z)-7-{(1R,2R,3R)-2-[(1E,4R,5E)-6-(1-cyclopenten-1-yl)-4-hydroxy-4-methyl-1,5-hexadien-1-yl]-3-hydroxy-5-oxocyclopentyl}-4-heptenoate [ACD/IUPAC Name]
Methyl-(4Z)-7-{(1R,2R,3R)-2-[(1E,4R,5E)-6-(1-cyclopenten-1-yl)-4-hydroxy-4-methyl-1,5-hexadien-1-yl]-3-hydroxy-5-oxocyclopentyl}-4-heptenoat [German] [ACD/IUPAC Name]
NYG10Z50BH
SC46275
UNII:NYG10Z50BH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SC-46275 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 552.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.7±6.0 kJ/mol
Flash Point: 179.2±23.6 °C
Index of Refraction: 1.607
Molar Refractivity: 122.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.25
ACD/KOC (pH 5.5): 1104.57
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.25
ACD/KOC (pH 7.4): 1104.57
Polar Surface Area: 84 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 353.2±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-014  (Modified Grain method)
    Subcooled liquid VP: 6.72E-012 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):  0.08027
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.399 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 :   5.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.189E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -9.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7050
   Biowin2 (Non-Linear Model)     :   0.5286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5706
   Biowin6 (MITI Non-Linear Model):   0.1331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4910
 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):  8.96E-010 Pa (6.72E-012 mm Hg)
  Log Koa (Koawin est  ): 14.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+003 
       Octanol/air (Koa) model:  205 
   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 = 345.6346 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 360.8347 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.281 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.342 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.222500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    74.222504 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    27.402 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    22.234 Min (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    :  439.1
      Log Koc:  2.643 

 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 = 3.338 (BCF = 2178)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.343E+008  hours   (9.763E+006 days)
    Half-Life from Model Lake : 2.556E+009  hours   (1.065E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.00828         0.283        1000       
   Water     9.52            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  36.3            8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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