ChemSpider 2D Image | carbacyclin | C21H34O4

carbacyclin

  • Molecular FormulaC21H34O4
  • Average mass350.492 Da
  • Monoisotopic mass350.245697 Da
  • ChemSpider ID4941031

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5E)-5-[(3aS,4R,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]hexahydro-2(1H)-pentalenyliden]pentansäure [German] [ACD/IUPAC Name]
(5E)-5-[(3aS,4R,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]hexahydro-2(1H)-pentalenylidene]pentanoic acid [ACD/IUPAC Name]
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxyoct-1-en-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
69552-46-1 [RN]
6a-Carba-prostaglandin I2
Acide (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octén-1-yl]hexahydro-2(1H)-pentalénylidène]pentanoïque [French] [ACD/IUPAC Name]
carbacyclin
Carbaprostacyclin
Carbocyclic PGI2
MFCD00210824
More...

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

C3305_SIGMA [DBID]
U-55185 [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: 514.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.5±6.0 kJ/mol
Flash Point: 279.2±26.6 °C
Index of Refraction: 1.611
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 130.41
ACD/KOC (pH 5.5): 670.41
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 10.73
Polar Surface Area: 78 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 297.6±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):  493.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 9.49E-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):  0.5076
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.075 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 :   2.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.631E-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:  -8.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0793
   Biowin2 (Non-Linear Model)     :   0.9401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4075  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2556  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5960
   Biowin6 (MITI Non-Linear Model):   0.2233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4844
 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):  1.27E-008 Pa (9.49E-011 mm Hg)
  Log Koa (Koawin est  ): 14.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  237 
       Octanol/air (Koa) model:  36.9 
   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 = 175.2155 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 182.8155 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.733 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.702 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    63.000000 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    :  165.2
      Log Koc:  2.218 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.873E+007  hours   (1.614E+006 days)
    Half-Life from Model Lake : 4.225E+008  hours   (1.761E+007 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       0.0486          0.368        1000       
   Water     19.6            208          1000       
   Soil      57.3            416          1000       
   Sediment  23.1            1.87e+003    0          
     Persistence Time: 355 hr

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