Found 57 results

Search term: MF = 'C_{26}H_{46}O_{4}'
ChemSpider 2D Image | (2R,3R,3aS,6aS)-5-[5-(1-Ethoxyethoxy)pentyl]-3-[(1E,3S)-3-hydroxy-1-octen-1-yl]-6-methyl-1,2,3,3a,4,6a-hexahydro-2-pentalenol | C26H46O4

(2R,3R,3aS,6aS)-5-[5-(1-Ethoxyethoxy)pentyl]-3-[(1E,3S)-3-hydroxy-1-octen-1-yl]-6-methyl-1,2,3,3a,4,6a-hexahydro-2-pentalenol

  • Molecular FormulaC26H46O4
  • Average mass422.641 Da
  • Monoisotopic mass422.339600 Da
  • ChemSpider ID8246445

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2R,3R,3aS,6aS)-5-[5-(1-Ethoxyethoxy)pentyl]-3-[(1E,3S)-3-hydroxy-1-octen-1-yl]-6-methyl-1,2,3,3a,4,6a-hexahydro-2-pentalenol [ACD/IUPAC Name]
(2R,3R,3aS,6aS)-5-[5-(1-Ethoxyethoxy)pentyl]-3-[(1E,3S)-3-hydroxy-1-octen-1-yl]-6-methyl-1,2,3,3a,4,6a-hexahydro-2-pentalenol [German] [ACD/IUPAC Name]
(2R,3R,3aS,6aS)-5-[5-(1-Éthoxyéthoxy)pentyl]-3-[(1E,3S)-3-hydroxy-1-octén-1-yl]-6-méthyl-1,2,3,3a,4,6a-hexahydro-2-pentalénol [French] [ACD/IUPAC Name]
2-Pentalenol, 5-[5-(1-ethoxyethoxy)pentyl]-1,2,3,3a,6,6a-hexahydro-1-[(1E,3S)-3-hydroxy-1-octen-1-yl]-4-methyl-, (1R,2R,3aS,6aS)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 510.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.0±6.0 kJ/mol
Flash Point: 262.7±30.1 °C
Index of Refraction: 1.526
Molar Refractivity: 126.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16369.04
ACD/KOC (pH 5.5): 36139.72
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16369.04
ACD/KOC (pH 7.4): 36139.72
Polar Surface Area: 59 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 411.7±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-012  (Modified Grain method)
    Subcooled liquid VP: 8.04E-011 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):  0.002781
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.400E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -6.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2775
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8661  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2760
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3500
 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):  1.07E-008 Pa (8.04E-011 mm Hg)
  Log Koa (Koawin est  ): 13.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  280 
       Octanol/air (Koa) model:  5.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.9409 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 229.5410 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.578 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.559 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   133.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   140.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.207 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.196 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  564.4
      Log Koc:  2.752 

 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 = 3.120 (BCF = 1319)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+005  hours   (5235 days)
    Half-Life from Model Lake : 1.371E+006  hours   (5.712E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.00704         0.175        1000       
   Water     4.31            360          1000       
   Soil      29.4            720          1000       
   Sediment  66.3            3.24e+003    0          
     Persistence Time: 1.19e+003 hr

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