ChemSpider 2D Image | (5E)-2-[3-(3-Furyl)propyl]-6-methyl-8-(2,6,6-trimethyl-2-cyclohexen-1-yl)-5-octen-1-ol | C25H40O2

(5E)-2-[3-(3-Furyl)propyl]-6-methyl-8-(2,6,6-trimethyl-2-cyclohexen-1-yl)-5-octen-1-ol

  • Molecular FormulaC25H40O2
  • Average mass372.584 Da
  • Monoisotopic mass372.302826 Da
  • ChemSpider ID8123302

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2-[3-(3-Furyl)propyl]-6-methyl-8-(2,6,6-trimethyl-2-cyclohexen-1-yl)-5-octen-1-ol [German] [ACD/IUPAC Name]
(5E)-2-[3-(3-Furyl)propyl]-6-methyl-8-(2,6,6-trimethyl-2-cyclohexen-1-yl)-5-octen-1-ol [ACD/IUPAC Name]
(5E)-2-[3-(3-Furyl)propyl]-6-méthyl-8-(2,6,6-triméthyl-2-cyclohexén-1-yl)-5-octén-1-ol [French] [ACD/IUPAC Name]
(5E)-2-[3-(furan-3-yl)propyl]-6-methyl-8-(2,6,6-trimethylcyclohex-2-en-1-yl)oct-5-en-1-ol
3-Furanpentanol, β-[(3E)-4-methyl-6-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-hexen-1-yl]- [ACD/Index Name]
CHEMBL442427
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL442427/
igernellin

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

Density: 0.9±0.1 g/cm3
Boiling Point: 476.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 242.2±27.3 °C
Index of Refraction: 1.497
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.81
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 700214.44
ACD/KOC (pH 5.5): 531601.75
ACD/LogD (pH 7.4): 7.99
ACD/BCF (pH 7.4): 700214.44
ACD/KOC (pH 7.4): 531601.75
Polar Surface Area: 33 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 393.6±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) =  9.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-010  (Modified Grain method)
    Subcooled liquid VP: 9.79E-009 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):  9.642e-005
       log Kow used: 9.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.561E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.58  (KowWin est)
  Log Kaw used:  -2.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5996
   Biowin2 (Non-Linear Model)     :   0.0903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2488  (months      )
   Biowin4 (Primary Survey Model) :   3.2177  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1625
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4233
 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):  1.31E-006 Pa (9.79E-009 mm Hg)
  Log Koa (Koawin est  ): 12.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3 
       Octanol/air (Koa) model:  0.766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.4094 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.894 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.414E+005
      Log Koc:  5.974 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.89  hours   (1.662 days)
    Half-Life from Model Lake :      597.1  hours   (24.88 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00236         0.233        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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