ChemSpider 2D Image | (3E,7R)-1-[(2S,6Z)-3-Hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-4,7,8-trimethyl-3-nonen-5-one | C21H36O4

(3E,7R)-1-[(2S,6Z)-3-Hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-4,7,8-trimethyl-3-nonen-5-one

  • Molecular FormulaC21H36O4
  • Average mass352.508 Da
  • Monoisotopic mass352.261353 Da
  • ChemSpider ID4943456
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(3E,7R)-1-[(2S,6Z)-3-Hydroxy-6-(2-hydroxyethyliden)-2-methyl-2-oxepanyl]-4,7,8-trimethyl-3-nonen-5-on [German] [ACD/IUPAC Name]
(3E,7R)-1-[(2S,6Z)-3-Hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-4,7,8-trimethyl-3-nonen-5-one [ACD/IUPAC Name]
(3E,7R)-1-[(2S,6Z)-3-Hydroxy-6-(2-hydroxyéthylidène)-2-méthyl-2-oxépanyl]-4,7,8-triméthyl-3-nonén-5-one [French] [ACD/IUPAC Name]
3-Nonen-5-one, 1-[(2S,6Z)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-4,7,8-trimethyl-, (3E,7R)- [ACD/Index Name]
3-Nonen-5-one, 9-(3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl)-2,3,6-trimethyl-, (2S-(2α(E),3β,6E))-
67359-27-7 [RN]
Monatanol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 501.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.8±6.0 kJ/mol
Flash Point: 166.4±23.6 °C
Index of Refraction: 1.522
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.21
ACD/KOC (pH 5.5): 1293.80
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.21
ACD/KOC (pH 7.4): 1293.80
Polar Surface Area: 67 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 339.3±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  1.149
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-011  atm-m3/mole
   Group Method:   1.31E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.523E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -9.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3727
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3549
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9750
 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):  2.72E-007 Pa (2.04E-009 mm Hg)
  Log Koa (Koawin est  ): 13.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  5.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.9867 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.47
      Log Koc:  1.289 

 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 = 2.651 (BCF = 447.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.524E+007  hours   (1.885E+006 days)
    Half-Life from Model Lake : 4.935E+008  hours   (2.056E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0128          0.369        1000       
   Water     15.1            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  8.01            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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