ChemSpider 2D Image | (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0~1,9~.0~2,6~.0~10,15~]nonadec-18-en-13-ol | C28H44O3

(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

  • Molecular FormulaC28H44O3
  • Average mass428.647 Da
  • Monoisotopic mass428.329041 Da
  • ChemSpider ID4508532
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:



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

(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol [German] [ACD/IUPAC Name]
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol [ACD/IUPAC Name]
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-Diméthyl-3-heptén-2-yl]-6,10-diméthyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadéc-18-én-13-ol [French] [ACD/IUPAC Name]
(3S,5S,8S,9R,10R,13R,14R,17R)-17-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-2H-5,8-epidioxycyclopenta[a]phenanthren-3-ol
3b,5a-Etheno-1H-benz[c]indeno[5,4-e][1,2]dioxin-7-ol, 2,3,3a,6,7,8,9,9a,9b,10,11,11a-dodecahydro-9a,11a-dimethyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-, (1R,3aR,3bS,5aS,7S,9aR,9bR,11aR)- [ACD/Index Name]
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
(22E)-5a,8a-epidioxyergosta-6,22-dien-3b-ol
(22E,24R)-5α,8α-epidioxyergosta-6,22-dien-3β-ol
(24R)-5α,8α-epidioxy-24-methylcholesta-6,22-dien-3β-ol
(3β,5α,8α,22E)-5,8-epidioxyergosta-6,22-dien-3-ol
More...

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

NSC31324 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.5±6.0 kJ/mol
Flash Point: 256.0±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.68
ACD/LogD (pH 5.5): 7.07
ACD/BCF (pH 5.5): 139126.00
ACD/KOC (pH 5.5): 167197.36
ACD/LogD (pH 7.4): 7.07
ACD/BCF (pH 7.4): 139126.00
ACD/KOC (pH 7.4): 167197.36
Polar Surface Area: 39 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 395.1±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) =  9.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-011  (Modified Grain method)
    Subcooled liquid VP: 3.03E-009 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):  6.258e-005
       log Kow used: 9.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9106e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.588E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.39  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0335
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7450  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0684
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3194
 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):  4.04E-007 Pa (3.03E-009 mm Hg)
  Log Koa (Koawin est  ): 13.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43 
       Octanol/air (Koa) model:  9.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.4798 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 156.0798 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.864 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.822 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.175000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.174999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.088 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.181E+006
      Log Koc:  6.856 

 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 = 1.533 (BCF = 34.08)
       log Kow used: 9.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      745.8  hours   (31.07 days)
    Half-Life from Model Lake :       8309  hours   (346.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.004           0.946        1000       
   Water     0.743           4.32e+003    1000       
   Soil      39.9            8.64e+003    1000       
   Sediment  59.4            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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