ChemSpider 2D Image | (1R,4R,5R,8R)-9-Formyl-2-({[(2R,5R)-4-isobutyl-5-methyl-2-morpholinyl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[,11~.0~4,8~]tridec-12-ene-1-carboxylic acid | C29H45NO5

(1R,4R,5R,8R)-9-Formyl-2-({[(2R,5R)-4-isobutyl-5-methyl-2-morpholinyl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[,11.04,8]tridec-12-ene-1-carboxylic acid

  • Molecular FormulaC29H45NO5
  • Average mass487.671 Da
  • Monoisotopic mass487.329773 Da
  • ChemSpider ID17237300
  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

(1R,4R,5R,8R)-9-Formyl-2-({[(2R,5R)-4-isobutyl-5-methyl-2-morpholinyl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[,11.04,8]tridec-12-en-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R,8R)-9-Formyl-2-({[(2R,5R)-4-isobutyl-5-methyl-2-morpholinyl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[,11.04,8]tridec-12-ene-1-carboxylic acid [ACD/IUPAC Name]
(3aR,4aR,7R,7aR)-4-formyl-7-methyl-8a-({[(2R,5R)-5-methyl-4-(2-methylpropyl)morpholin-2-yl]oxy}methyl)-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-8a-[[[(2R,5R)-5-methyl-4-(2-methylpropyl)-2-morpholinyl]oxy]methyl]-, (3aR,4aR,7R,7aR)- [ACD/Index Name]
Acide (1R,4R,5R,8R)-9-formyl-2-({[(2R,5R)-4-isobutyl-5-méthyl-2-morpholinyl]oxy}méthyl)-13-isopropyl-5-méthyltétracyclo[,11.04,8]tridéc-12-ène-1-carboxylique [French] [ACD/IUPAC Name]
1-formyl-8-[4-isobutyl-5-methyl-(2R,5R)-1,4-oxazinan-2-yloxymethyl]-10-isopropyl-5-methyl-(2R,5R,6R,9R)-tetracyclo[,6.08,12]tridec-10-ene-9-carboxylic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.3±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: 304.2±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 135.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 14.67
ACD/KOC (pH 5.5): 47.50
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 6.63
ACD/KOC (pH 7.4): 21.46
Polar Surface Area: 76 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 417.9±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-015  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.04902
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.718E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5791
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5999  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9585  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1740
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7607
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 15.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  1.41E+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 = 305.5800 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.202 Min
   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    :  3656
      Log Koc:  3.563 

 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: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.563E+011  hours   (3.568E+010 days)
    Half-Life from Model Lake : 9.341E+012  hours   (3.892E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00058         0.685        1000       
   Water     11.7            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  0.116           3.89e+004    0          
     Persistence Time: 4.71e+003 hr


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