ChemSpider 2D Image | 949521 | C29H35NO5

949521

  • Molecular FormulaC29H35NO5
  • Average mass477.592 Da
  • Monoisotopic mass477.251526 Da
  • ChemSpider ID4572348
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3E,9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-13-hydroxy-9,15-dimethyl-14-methylen-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindol-2,5,18-trion [German] [ACD/IUPAC Name]
(3E,9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-13-hydroxy-9,15-dimethyl-14-methylene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,5,18-trione [ACD/IUPAC Name]
(3E,9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-13-hydroxy-9,15-diméthyl-14-méthylène-6,7,8,9,10,12a,13,14,15,15a,16,17-dodécahydro-2H-oxacyclotétradécino[2,3-d]isoindole-2,5,18-trione [French] [ACD/IUPAC Name]
2H-Oxacyclotetradecino[2,3-d]isoindole-2,5,18-trione, 6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-13-hydroxy-9,15-dimethyl-14-methylene-16-(phenylmethyl)-, (3E,9R,11E,12aS,13S,15S,15aS,16S,18aS)- [ACD/Index Name]
949521
MFCD00005935
(9R,13S,15S,15AS,16S,18AS,18BS)-16-BENZYL-13-HYDROXY-9,15-DIMETHYL-14-METHYLIDENE-2H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15AH,16H,17H,18H,18BH-OXACYCLOTETRADECA[3,2-E]ISOINDOLE-2,5,18-TRIONE
[14110-64-6]
11032-94-3 [RN]
11041-99-9 [RN]
More...

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

AIDS058149 [DBID]
AIDS-058149 [DBID]
C6637_SIGMA [DBID]
NSC 174119 [DBID]
NSC174119 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 725.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 392.3±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 166.01
ACD/KOC (pH 5.5): 1351.40
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 166.01
ACD/KOC (pH 7.4): 1351.40
Polar Surface Area: 93 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 395.8±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-020  (Modified Grain method)
    Subcooled liquid VP: 1.08E-016 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):  0.7633
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.488E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -16.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0689
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1023  (months      )
   Biowin4 (Primary Survey Model) :   3.4832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2850
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3777
 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):  1.44E-014 Pa (1.08E-016 mm Hg)
  Log Koa (Koawin est  ): 19.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+008 
       Octanol/air (Koa) model:  2.11E+007 
   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 = 170.9857 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.375000 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.287 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    :  3.238E+004
      Log Koc:  4.510 

 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 = 2.109 (BCF = 128.5)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+015  hours   (4.198E+013 days)
    Half-Life from Model Lake : 1.099E+016  hours   (4.58E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0167          0.693        1000       
   Water     13.2            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  1.66            1.3e+004     0          
     Persistence Time: 1.75e+003 hr




                    

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