ChemSpider 2D Image | (16R,S)-Methyl-18,18,19,19-tetradehydro-6a-carbaprostaglandin I2 | C22H32O4

(16R,S)-Methyl-18,18,19,19-tetradehydro-6a-carbaprostaglandin I2

  • Molecular FormulaC22H32O4
  • Average mass360.487 Da
  • Monoisotopic mass360.230072 Da
  • ChemSpider ID4940161
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres


More details:






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

(16R,S)-Methyl-18,18,19,19-tetradehydro-6a-carbaprostaglandin I2
(5E)-5-((3aS,5R,6aS)-5-(Hydroxy)-4-((1E,3S)-3-(hydroxy)-4-methyloct-1-en-6-yn-1-yl)hexahydropentalen-2(1H)-ylidene)pentanoic Acid
(5E)-5-[(3aS,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-in-1-yl]hexahydro-2(1H)-pentalenyliden]pentansäure [German] [ACD/IUPAC Name]
(5E)-5-[(3aS,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]hexahydro-2(1H)-pentalenylidene]pentanoic acid [ACD/IUPAC Name]
(5E)-5-[(3aS,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-in-1-yl]hexahydropentalen-2(1H)-yliden]pentansäure [German]
(5E)-5-[(3aS,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
(E)-(3aS,4R,5R,6aS)-Hexahydro-5-hydroxy-4-((E)-(3S,4RS)-3-hydroxy-4-methyl-1-octen-6-ynyl)-D2(1H),D-pentalenevaleric Acid
Acide (5E)-5-[(3aS,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-méthyl-1-octén-6-yn-1-yl]hexahydro-2(1H)-pentalénylidène]pentanoïque [French] [ACD/IUPAC Name]
acide (5E)-5-[(3aS,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-méthyloct-1-én-6-yn-1-yl]hexahydropentalén-2(1H)-ylidène]pentanoïque [French]
Pentanoic acid, 5-[(3aS,5R,6aS)-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-2(1H)-pentalenylidene]-, (5E)- [ACD/Index Name]
More...

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

ZK 36374 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 294.0±26.6 °C
Index of Refraction: 1.629
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 49.60
ACD/KOC (pH 5.5): 335.60
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.37
Polar Surface Area: 78 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 297.8±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-013  (Modified Grain method)
    Subcooled liquid VP: 3.67E-011 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):  0.793
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.034E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -10.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9661
   Biowin2 (Non-Linear Model)     :   0.6832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9721  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3678
   Biowin6 (MITI Non-Linear Model):   0.0520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4787
 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):  4.89E-009 Pa (3.67E-011 mm Hg)
  Log Koa (Koawin est  ): 14.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  613 
       Octanol/air (Koa) model:  228 
   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 = 201.0474 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 208.6474 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.638 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.615 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.002998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    63.002998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.437 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    :  273.2
      Log Koc:  2.436 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.73E+008  hours   (1.971E+007 days)
    Half-Life from Model Lake :  5.16E+009  hours   (2.15E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0289          0.355        1000       
   Water     18.5            360          1000       
   Soil      62.4            720          1000       
   Sediment  19              3.24e+003    0          
     Persistence Time: 570 hr




                    

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