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Search term: DATA_SOURCE in ('Colin Batchelor')
ChemSpider 2D Image | tirucallol | C30H50O

tirucallol

  • Molecular FormulaC30H50O
  • Average mass426.717 Da
  • Monoisotopic mass426.386169 Da
  • ChemSpider ID91492

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(+)-tirucallol
(1S,3aS,5aR,7S,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
(3β,13α,14β,17α,20S)-Lanosta-8,24-dien-3-ol [ACD/IUPAC Name]
(3β,13α,14β,17α,20S)-Lanosta-8,24-dien-3-ol [German] [ACD/IUPAC Name]
(3β,13α,14β,17α,20S)-Lanosta-8,24-dién-3-ol [French] [ACD/IUPAC Name]
514-46-5 [RN]
Lanosta-8,24-dien-3-ol, (3β,13α,14β,17α,20S)- [ACD/Index Name]
tirucallol
(13α,14β,17α,20S)-5α-Lanosta-8,24-dien-3β-ol
(20S)-(+)-triucalla-8,24-diene-3β-ol
More...

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

NSC 403164 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 498.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.3±6.0 kJ/mol
Flash Point: 221.1±20.7 °C
Index of Refraction: 1.530
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 11.00
ACD/LogD (pH 5.5): 9.98
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6420911.50
ACD/LogD (pH 7.4): 9.98
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6420911.50
Polar Surface Area: 20 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 431.8±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) =  10.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
    MP  (exp database):  140.5 deg C
    Subcooled liquid VP: 2.7E-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):  4.105e-006
       log Kow used: 10.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0315e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.517E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.79  (KowWin est)
  Log Kaw used:  -1.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0326
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5676  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7478  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1270
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0338
 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):  3.6E-007 Pa (2.7E-009 mm Hg)
  Log Koa (Koawin est  ): 12.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33 
       Octanol/air (Koa) model:  0.773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.7642 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.601E+006
      Log Koc:  6.748 

 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: 10.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.000479 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.633  hours
    Half-Life from Model Lake :      223.8  hours   (9.323 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.00162         0.367        1000       
   Water     0.748           4.32e+003    1000       
   Soil      39.4            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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