ChemSpider 2D Image | 1H-Phenaleno[2,1-d]oxazole, 2,3,3a,4,5,6-hexahydro-1,4,7-trimethyl-6-(2-methyl-1-propenyl)-9-pentyl-, (1S,3aR,4S,6S)- | C26H37NO

1H-Phenaleno[2,1-d]oxazole, 2,3,3a,4,5,6-hexahydro-1,4,7-trimethyl-6-(2-methyl-1-propenyl)-9-pentyl-, (1S,3aR,4S,6S)-

  • Molecular FormulaC26H37NO
  • Average mass379.578 Da
  • Monoisotopic mass379.287506 Da
  • ChemSpider ID2274056
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3aR,4S,6S)-1,4,7-Trimethyl-6-(2-methyl-1-propen-1-yl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol [German] [ACD/IUPAC Name]
(1S,3aR,4S,6S)-1,4,7-Trimethyl-6-(2-methyl-1-propen-1-yl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole [ACD/IUPAC Name]
(1S,3aR,4S,6S)-1,4,7-Triméthyl-6-(2-méthyl-1-propén-1-yl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phénaléno[2,1-d][1,3]oxazole [French] [ACD/IUPAC Name]
1H-Phenaleno[2,1-d]oxazole, 2,3,3a,4,5,6-hexahydro-1,4,7-trimethyl-6-(2-methyl-1-propen-1-yl)-9-pentyl-, (1S,3aR,4S,6S)- [ACD/Index Name]
1H-Phenaleno[2,1-d]oxazole, 2,3,3a,4,5,6-hexahydro-1,4,7-trimethyl-6-(2-methyl-1-propenyl)-9-pentyl-, (1S,3aR,4S,6S)-

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

AIDS116391 [DBID]
AIDS-116391 [DBID]
AIDS220623 [DBID]
AIDS-220623 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 485.4±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 208.9±18.8 °C
Index of Refraction: 1.571
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.77
ACD/LogD (pH 5.5): 9.19
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2364948.75
ACD/LogD (pH 7.4): 9.19
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2387359.25
Polar Surface Area: 26 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 368.8±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) =  9.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-009  (Modified Grain method)
    Subcooled liquid VP: 2.5E-007 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):  1.255e-005
       log Kow used: 9.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0731e-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 :   1.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.747E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.97  (KowWin est)
  Log Kaw used:  -3.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9486
   Biowin2 (Non-Linear Model)     :   0.9128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2325
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9333
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 13.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  4.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.9485 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.727E+007
      Log Koc:  7.758 

 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 = 0.743 (BCF = 5.534)
       log Kow used: 9.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      97.05  hours   (4.044 days)
    Half-Life from Model Lake :       1222  hours   (50.92 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       0.00604         0.398        1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr


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