ChemSpider 2D Image | Nakafuran 8 | C15H20O

Nakafuran 8

  • Molecular FormulaC15H20O
  • Average mass216.319 Da
  • Monoisotopic mass216.151413 Da
  • ChemSpider ID10189635
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,9S,13R)-9,10,13-Trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien [German] [ACD/IUPAC Name]
(1R,9S,13R)-9,10,13-Trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-triene [ACD/IUPAC Name]
(1R,9S,13R)-9,10,13-Triméthyl-3-oxatricyclo[7.2.2.02,6]tridéca-2(6),4,10-triène [French] [ACD/IUPAC Name]
6,9-Ethanocycloocta[b]furan, 4,5,6,9-tetrahydro-6,7,11-trimethyl-, (6S,9R,11R)- [ACD/Index Name]
Nakafuran 8
76844-25-2 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 121.7±8.3 °C
Index of Refraction: 1.515
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4286.60
ACD/KOC (pH 5.5): 13850.32
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4286.60
ACD/KOC (pH 7.4): 13850.32
Polar Surface Area: 13 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 217.0±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00187  (Modified Grain method)
    Subcooled liquid VP: 0.00523 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):  0.3337
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.595E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -0.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5700
   Biowin2 (Non-Linear Model)     :   0.3470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1465
   Biowin6 (MITI Non-Linear Model):   0.0750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4050
 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):  0.697 Pa (0.00523 mm Hg)
  Log Koa (Koawin est  ): 6.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3E-006 
       Octanol/air (Koa) model:  2.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000155 
       Mackay model           :  0.000344 
       Octanol/air (Koa) model:  2.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.7697 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.676E+004
      Log Koc:  4.670 

 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 = 3.838 (BCF = 6885)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.0169 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.552  hours
    Half-Life from Model Lake :      140.3  hours   (5.844 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    81.76  percent
    Total to Air:               11.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0322          0.895        1000       
   Water     3.92            900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  49.1            8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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