ChemSpider 2D Image | (1R,4R,5R,8R,9S,11R)-2-({[(2R,6R)-4-Cyclopropyl-6-methyl-2-morpholinyl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid | C28H41NO5

(1R,4R,5R,8R,9S,11R)-2-({[(2R,6R)-4-Cyclopropyl-6-methyl-2-morpholinyl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

  • Molecular FormulaC28H41NO5
  • Average mass471.629 Da
  • Monoisotopic mass471.298462 Da
  • ChemSpider ID8132032

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1R,4R,5R,8R,9S,11R)-2-({[(2R,6R)-4-Cyclopropyl-6-methyl-2-morpholinyl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R,8R,9S,11R)-2-({[(2R,6R)-4-Cyclopropyl-6-methyl-2-morpholinyl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid [ACD/IUPAC Name]
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 8a-[[[(2R,6R)-4-cyclopropyl-6-methyl-2-morpholinyl]oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (1R,3aR,4S,4aR,7R,7aR)- [ACD/Index Name]
Acide (1R,4R,5R,8R,9S,11R)-2-({[(2R,6R)-4-cyclopropyl-6-méthyl-2-morpholinyl]oxy}méthyl)-9-formyl-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 94.7±6.0 kJ/mol
Flash Point: 304.1±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 128.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 3.51
ACD/KOC (pH 5.5): 17.21
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 6.59
Polar Surface Area: 76 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 383.0±5.0 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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-015  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.2032
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6012 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.413E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -13.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5714
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2740
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6623
 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):  2.56E-009 Pa (1.92E-011 mm Hg)
  Log Koa (Koawin est  ): 15.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  1.04E+003 
   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 = 247.8627 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  484.7
      Log Koc:  2.685 

 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: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.528E+012  hours   (1.053E+011 days)
    Half-Life from Model Lake : 2.758E+013  hours   (1.149E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.000293        0.81         1000       
   Water     25.1            4.32e+003    1000       
   Soil      74.8            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.83e+003 hr

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