ChemSpider 2D Image | 5-{(3aS,5R,6R,6aS)-6-[(1E,3S)-7-(3-Azidophenyl)-3-hydroxy-1-hepten-1-yl]-5-hydroxy-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentanoic acid | C26H35N3O4

5-{(3aS,5R,6R,6aS)-6-[(1E,3S)-7-(3-Azidophenyl)-3-hydroxy-1-hepten-1-yl]-5-hydroxy-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentanoic acid

  • Molecular FormulaC26H35N3O4
  • Average mass453.574 Da
  • Monoisotopic mass453.262756 Da
  • ChemSpider ID4952544

  • 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

2-Pentalenepentanoic acid, 4-[(1E,3S)-7-(3-azidophenyl)-3-hydroxy-1-hepten-1-yl]-3,3a,4,5,6,6a-hexahydro-5-hydroxy-, (3aS,4R,5R,6aS)- [ACD/Index Name]
5-{(3aS,5R,6R,6aS)-6-[(1E,3S)-7-(3-Azidophenyl)-3-hydroxy-1-hepten-1-yl]-5-hydroxy-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentanoic acid [ACD/IUPAC Name]
5-{(3aS,5R,6R,6aS)-6-[(1E,3S)-7-(3-Azidophenyl)-3-hydroxy-1-hepten-1-yl]-5-hydroxy-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentansäure [German] [ACD/IUPAC Name]
Acide 5-{(3aS,5R,6R,6aS)-6-[(1E,3S)-7-(3-azidophényl)-3-hydroxy-1-heptén-1-yl]-5-hydroxy-1,3a,4,5,6,6a-hexahydro-2-pentalényl}pentanoïque [French] [ACD/IUPAC Name]
(3H)Apnic
140900-65-8 [RN]
19-(3-Azidophenyl)-20-norisocarbacyclin
2-Pentalenepentanoic acid, 6-(7-(3-azidopheneyl)-3-hydroxy-1-heptenyl)-1,3a,4,5,6,6a-hexahydro-5-hydroxy-, (3aS-(3aα,5β,6α(1E,3R*),6aα))-
5-[(3AS,4R,5R,6AS)-4-[(1E,3S)-7-(3-AZIDOPHENYL)-3-HYDROXYHEPT-1-EN-1-YL]-5-HYDROXY-3,3A,4,5,6,6A-HEXAHYDROPENTALEN-2-YL]PENTANOIC ACID
APNIC

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 389.36
ACD/KOC (pH 5.5): 1463.70
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 6.23
ACD/KOC (pH 7.4): 23.40
Polar Surface Area: 90 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  779.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-024  (Modified Grain method)
    Subcooled liquid VP: 3.48E-020 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):  1021
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.868E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -18.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9759
   Biowin2 (Non-Linear Model)     :   0.5023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8043  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7678  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2341
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0605
 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):  4.64E-018 Pa (3.48E-020 mm Hg)
  Log Koa (Koawin est  ): 18.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E+011 
       Octanol/air (Koa) model:  1.27E+006 
   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 = 176.3909 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 183.9909 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.728 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.698 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    :  183.1
      Log Koc:  2.263 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.01E+017  hours   (8.376E+015 days)
    Half-Life from Model Lake : 2.193E+018  hours   (9.137E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.048           0.367        1000       
   Water     46.4            360          1000       
   Soil      53.5            720          1000       
   Sediment  0.0859          3.24e+003    0          
     Persistence Time: 359 hr

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