ChemSpider 2D Image | Synchrocept B | C23H30O6

Synchrocept B

  • Molecular FormulaC23H30O6
  • Average mass402.481 Da
  • Monoisotopic mass402.204254 Da
  • ChemSpider ID9276626

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(±)-9a,11a,15a-Trihydroxy-16-phenoxy-17,18,19,20-tetranorprosta-4,5,13-trans-trienoic Acid Methyl Ester
[1a,2b(1E,3R*),3a,5a]-(±)-7-[3,5-Dihydroxy-2-(3-hydroxy-4-phenoxy-1-butenyl)cyclopentyl]-4,5-heptadienoic Acid Methyl Ester
273-982-3 [EINECS]
4,5-Heptadienoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]cyclopentyl]-, methyl ester [ACD/Index Name]
69381-94-8 [RN]
7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-4-phénoxy-1-butén-1-yl]cyclopentyl}-4,5-heptadiénoate de méthyle [French] [ACD/IUPAC Name]
Methyl 7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]cyclopentyl}-4,5-heptadienoate [ACD/IUPAC Name]
Methyl 7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxybut-1-en-1-yl]cyclopentyl}hepta-4,5-dienoate
Methyl-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]cyclopentyl}-4,5-heptadienoat [German] [ACD/IUPAC Name]
Synchrocept B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RS 84043 [DBID]
RS-84043 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 553.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 185.2±23.6 °C
Index of Refraction: 1.594
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.66
ACD/KOC (pH 5.5): 314.59
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.66
ACD/KOC (pH 7.4): 314.59
Polar Surface Area: 96 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 333.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-015  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  3.125
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.377 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 :   5.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -10.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4663
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8937  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9664  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8199
   Biowin6 (MITI Non-Linear Model):   0.4399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9275
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.63E-010 Pa (1.22E-012 mm Hg)
  Log Koa (Koawin est  ): 14.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+004 
       Octanol/air (Koa) model:  36.1 
   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 = 171.7971 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 179.3970 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.747 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.715 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    :  652.8
      Log Koc:  2.815 

 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 = 1.333 (BCF = 21.53)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.335E+009  hours   (9.73E+007 days)
    Half-Life from Model Lake : 2.547E+010  hours   (1.061E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0822          0.858        1000       
   Water     24.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  1.03            3.24e+003    0          
     Persistence Time: 476 hr

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