ChemSpider 2D Image | (5R,8S,11R,14S,17R,24R)-21-Hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[,18~.0~4,17~.0~5,14~.0~8,13~]tetracosane-11-carboxylic acid | C30H48O4

(5R,8S,11R,14S,17R,24R)-21-Hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

  • Molecular FormulaC30H48O4
  • Average mass472.700 Da
  • Monoisotopic mass472.355255 Da
  • ChemSpider ID109516
  • defined stereocentres - 6 of 11 defined stereocentres

More details:

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

(5R,8S,11R,14S,17R,24R)-21-Hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[,18.04,17.05,14.08,13]tetracosan-11-carbonsäure [German] [ACD/IUPAC Name]
(5R,8S,11R,14S,17R,24R)-21-Hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid [ACD/IUPAC Name]
5H-3,5a-Methanochryseno[2,1-c]oxepin-12-carboxylic acid, eicosahydro-3-hydroxy-7b,9a,12,13b,15a,16-hexamethyl-, (7bR,9aS,12R,13bS,15aR,16R)- [ACD/Index Name]
Acide (5R,8S,11R,14S,17R,24R)-21-hydroxy-5,8,11,14,17,24-hexaméthyl-22-oxahexacyclo[,18.04,17.05,14.08,13]tétracosane-11-carboxylique [French] [ACD/IUPAC Name]
(3β,20α)-3,24-Epoxy-3-hydroxy-D:A-friedooleanan-29-oic acid
(5R,8S,11R,14S,17R,24R)-21-Hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
71247-78-4 [RN]
D:A-Friedooleanan-29-oic acid, 3,24-epoxy-3-hydroxy-, (3β,20α)-
Salaspermic acid

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

AIDS060359 [DBID]
AIDS-060359 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 571.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.5±6.0 kJ/mol
Flash Point: 178.9±16.7 °C
Index of Refraction: 1.566
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.53
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 29544.43
ACD/KOC (pH 5.5): 32908.62
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 474.81
ACD/KOC (pH 7.4): 528.88
Polar Surface Area: 67 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 409.3±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) =  8.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-013  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  0.0003155
       log Kow used: 8.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028376 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.351E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.71  (KowWin est)
  Log Kaw used:  -10.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0397
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0256  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4675  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2507
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3338
 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):  3.24E-009 Pa (2.43E-011 mm Hg)
  Log Koa (Koawin est  ): 19.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  926 
       Octanol/air (Koa) model:  6.76E+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 =  40.4754 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.712E+004
      Log Koc:  4.433 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.798E+009  hours   (1.166E+008 days)
    Half-Life from Model Lake : 3.052E+010  hours   (1.272E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0104          6.34         1000       
   Water     0.653           4.32e+003    1000       
   Soil      47.3            8.64e+003    1000       
   Sediment  52.1            3.89e+004    0          
     Persistence Time: 1.29e+004 hr


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