ChemSpider 2D Image | Tetradymol | C15H22O2

Tetradymol

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID390844
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(4aR,5S,8aS)-3,4a,5-Trimethyl-4,5,6,7,8,9-hexahydronaphtho[2,3-b]furan-8a(4aH)-ol [German] [ACD/IUPAC Name]
(4aR,5S,8aS)-3,4a,5-Trimethyl-4,5,6,7,8,9-hexahydronaphtho[2,3-b]furan-8a(4aH)-ol [ACD/IUPAC Name]
(4aR,5S,8aS)-3,4a,5-Triméthyl-4,5,6,7,8,9-hexahydronaphto[2,3-b]furan-8a(4aH)-ol [French] [ACD/IUPAC Name]
(4aR,5S,8aS)-4,5,6,7,8,9-Hexahydro-3,4a,5-trimethylnaphtho[2,3-b]furan-8a(4aH)-ol
52279-13-7 [RN]
Naphtho[2,3-b]furan-8a(4aH)-ol, 4,5,6,7,8,9-hexahydro-3,4a,5-trimethyl-, (4aR,5S,8aS)- [ACD/Index Name]
Tetradymol
(4AR,5S,8AS)-3,4A,5-TRIMETHYL-4H,4AH,5H,6H,7H,8H,8AH,9H-NAPHTHO[2,3-B]FURAN-8A-OL
Naphtho(2,3-b)furan-8a(4aH)-ol, 4,5,6,7,8,9-hexahydro-3,4a,5-trimethyl-, (4aR-(4aα,5α,8aα))-
NAPHTHO[2,3-B]FURAN-8A(4AH)-OL,4,5,6,7,8,9-HEXAHYDRO-3,4A,5-TRIMETHYL-,(4AR-(4AA,5A,8AA))-

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

C09739 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 333.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 155.3±27.9 °C
Index of Refraction: 1.544
Molar Refractivity: 67.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1088.75
ACD/KOC (pH 5.5): 5193.17
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1088.75
ACD/KOC (pH 7.4): 5193.17
Polar Surface Area: 33 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 213.8±3.0 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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-006  (Modified Grain method)
    Subcooled liquid VP: 4.7E-005 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):  21.3
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -4.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4321
   Biowin2 (Non-Linear Model)     :   0.1157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0325  (months      )
   Biowin4 (Primary Survey Model) :   2.9972  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1609
   Biowin6 (MITI Non-Linear Model):   0.0663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0229
 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):  0.00627 Pa (4.7E-005 mm Hg)
  Log Koa (Koawin est  ): 8.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000479 
       Octanol/air (Koa) model:  0.000221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.0369 
       Octanol/air (Koa) model:  0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.3685 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2176
      Log Koc:  3.338 

 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 = 2.583 (BCF = 383)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1812  hours   (75.51 days)
    Half-Life from Model Lake :  1.99E+004  hours   (829.1 days)

 Removal In Wastewater Treatment:
    Total removal:              43.13  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0401          1.49         1000       
   Water     12.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  7.12            1.3e+004     0          
     Persistence Time: 1.73e+003 hr




                    

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