ChemSpider 2D Image | Secaubrytriol | C30H50O5

Secaubrytriol

  • Molecular FormulaC30H50O5
  • Average mass490.715 Da
  • Monoisotopic mass490.365814 Da
  • ChemSpider ID17257344

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1H-Cyclopenta[a]cyclopropa[e]naphthalene-6a(7H)-propanoic acid, 1-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]decahydro-6-[1-(hydroxymethyl)ethenyl]-3a,9a-dimethyl-, (1R,3aS,3bS,6R,6aR,7aS,9aR)- [ACD/Index Name]
3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-1-[(2R,5R)-5,6-Dihydroxy-6-methyl-2-heptanyl]-6-(3-hydroxy-1-propen-2-yl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid [ACD/IUPAC Name]
3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-1-[(2R,5R)-5,6-Dihydroxy-6-methyl-2-heptanyl]-6-(3-hydroxy-1-propen-2-yl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalin-6a(7H)-yl]propansäure [German] [ACD/IUPAC Name]
925932-10-1 [RN]
Acide 3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-1-[(2R,5R)-5,6-dihydroxy-6-méthyl-2-heptanyl]-6-(3-hydroxy-1-propén-2-yl)-3a,9a-diméthyldécahydro-1H-cyclopenta[a]cyclopropa[e]naphtalén-6a(7H)-yl]propanoïque [French] [ACD/IUPAC Name]
Secaubrytriol
[925932-10-1] [RN]
3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R,5R)-5,6-Dihydroxy-6-methylheptan-2-yl]-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
MFCD20260628

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

Density: 1.1±0.1 g/cm3
Boiling Point: 637.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 353.4±21.1 °C
Index of Refraction: 1.557
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1097.68
ACD/KOC (pH 5.5): 3110.57
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 17.63
ACD/KOC (pH 7.4): 49.95
Polar Surface Area: 98 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 430.3±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-017  (Modified Grain method)
    Subcooled liquid VP: 2.9E-014 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):  0.002028
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.117E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -9.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0156
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7387  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4293
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8512
 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):  3.87E-012 Pa (2.9E-014 mm Hg)
  Log Koa (Koawin est  ): 17.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E+005 
       Octanol/air (Koa) model:  2.59E+004 
   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 = 106.5141 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  2.743E+004
      Log Koc:  4.438 

 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: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.23E+008  hours   (2.179E+007 days)
    Half-Life from Model Lake : 5.705E+009  hours   (2.377E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.00867         2.18         1000       
   Water     0.822           4.32e+003    1000       
   Soil      41.6            8.64e+003    1000       
   Sediment  57.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

Click to predict properties on the Chemicalize site


Advertisement