ChemSpider 2D Image | MFCD00151131 | C24H38O3

MFCD00151131

  • Molecular FormulaC24H38O3
  • Average mass374.557 Da
  • Monoisotopic mass374.282104 Da
  • ChemSpider ID16737167

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(-)-MBF-OH dimer
(-)-Noe-lactol dimer
(-)-Noe-lactol(R) dimer
(-)-NOE'S REAGENT
(1S,2R,4S,6R,7S,1'S,2'R,4'S,6'R,7'S)-4,4'-Oxybis(1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan) [German] [ACD/IUPAC Name]
(1S,2R,4S,6R,7S,1'S,2'R,4'S,6'R,7'S)-4,4'-Oxybis(1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane) [ACD/IUPAC Name]
(1S,2R,4S,6R,7S,1'S,2'R,4'S,6'R,7'S)-4,4'-Oxybis(1,10,10-triméthyl-3-oxatricyclo[5.2.1.02,6]décane) [French] [ACD/IUPAC Name]
(2S,3aR,4S,7S,7aR,2'S,3a'R,4'S,7'S,7a'R)-2,2'-Oxybis(7,8,8-trimethyloctahydro-4,7-methano-1-benzofuran)
(2S,3aR,eS,7aR)-Octahydro-7,8,8-trimethyl-4,7-methanobenzofuran-2-yl ether
108031-79-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 435.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 148.7±21.8 °C
Index of Refraction: 1.547
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5822.31
ACD/KOC (pH 5.5): 17244.36
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5822.31
ACD/KOC (pH 7.4): 17244.36
Polar Surface Area: 28 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 334.4±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-006  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  0.07167
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-007  atm-m3/mole
   Group Method:   7.56E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.009E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -5.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2086
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4969  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6643  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0931
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1545
 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):  0.00411 Pa (3.08E-005 mm Hg)
  Log Koa (Koawin est  ): 10.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.0155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0257 
       Mackay model           :  0.0552 
       Octanol/air (Koa) model:  0.553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1901 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3365
      Log Koc:  3.527 

 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 = 3.616 (BCF = 4135)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7174  hours   (298.9 days)
    Half-Life from Model Lake : 7.842E+004  hours   (3268 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0319          6.72         1000       
   Water     2.35            4.32e+003    1000       
   Soil      57.8            8.64e+003    1000       
   Sediment  39.8            3.89e+004    0          
     Persistence Time: 8.02e+003 hr

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