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Search term: 10481395 (Found by CSID)
ChemSpider 2D Image | 4'-14-dimethoxyamentol | C29H42O5

4'-14-dimethoxyamentol

  • Molecular FormulaC29H42O5
  • Average mass470.641 Da
  • Monoisotopic mass470.303223 Da
  • ChemSpider ID10481395

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4'-14-dimethoxyamentol
4-Methoxy-2-{(2E)-4-[(1S,4'R,4aS,7aS)-4'-methoxy-4a,5',5',7a-tetramethyl-4',5,5',6,7,7a-hexahydro-3'H,4aH-spiro[cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methyl-2-buten-1-yl}-6-methylphenol [ACD/IUPAC Name]
Phenol, 2-[(2E)-4-[(1S,4'R,4aS,7aS)-4',4a,5',6,7,7a-hexahydro-4'-methoxy-4a,5',5',7a-tetramethylspiro[cyclopenta[c]pyran-1(5H),2'(3'H)-furan]-3-yl]-3-methyl-2-buten-1-yl]-4-methoxy-6-methyl- [ACD/Index Name]
(7S,11S,12S,14R)-4',14-dimethoxyamentol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 586.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 308.6±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 135.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16358.13
ACD/KOC (pH 5.5): 36122.47
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16353.55
ACD/KOC (pH 7.4): 36112.36
Polar Surface Area: 57 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 417.2±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) =  8.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-012  (Modified Grain method)
    Subcooled liquid VP: 9.01E-010 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):  0.0002628
       log Kow used: 8.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019328 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.626E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.43  (KowWin est)
  Log Kaw used:  -9.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8973
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1332  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5055  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0045
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8169
 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):  1.2E-007 Pa (9.01E-010 mm Hg)
  Log Koa (Koawin est  ): 18.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25 
       Octanol/air (Koa) model:  5.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.0201 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.716 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.687500 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.894 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.295E+004
      Log Koc:  4.633 

 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 = 2.845 (BCF = 700.5)
       log Kow used: 8.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.045E+008  hours   (1.685E+007 days)
    Half-Life from Model Lake : 4.413E+009  hours   (1.839E+008 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       0.00106         0.324        1000       
   Water     0.71            4.32e+003    1000       
   Soil      42.8            8.64e+003    1000       
   Sediment  56.5            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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