ChemSpider 2D Image | (2S,3S,4S)-1-(3-Hydroxyphenyl)-3-isopropenyl-2,7-dimethyl-2-(3-methyl-2-buten-1-yl)-4-(3-methyl-3-buten-1-yl)-6-octen-1-one | C29H42O2

(2S,3S,4S)-1-(3-Hydroxyphenyl)-3-isopropenyl-2,7-dimethyl-2-(3-methyl-2-buten-1-yl)-4-(3-methyl-3-buten-1-yl)-6-octen-1-one

  • Molecular FormulaC29H42O2
  • Average mass422.643 Da
  • Monoisotopic mass422.318481 Da
  • ChemSpider ID9399028
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S,3S,4S)-1-(3-Hydroxyphenyl)-3-isopropenyl-2,7-dimethyl-2-(3-methyl-2-buten-1-yl)-4-(3-methyl-3-buten-1-yl)-6-octen-1-on [German] [ACD/IUPAC Name]
(2S,3S,4S)-1-(3-Hydroxyphenyl)-3-isopropenyl-2,7-dimethyl-2-(3-methyl-2-buten-1-yl)-4-(3-methyl-3-buten-1-yl)-6-octen-1-one [ACD/IUPAC Name]
(2S,3S,4S)-1-(3-Hydroxyphényl)-3-isopropényl-2,7-diméthyl-2-(3-méthyl-2-butén-1-yl)-4-(3-méthyl-3-butén-1-yl)-6-octén-1-one [French] [ACD/IUPAC Name]
6-Octen-1-one, 1-(3-hydroxyphenyl)-2,7-dimethyl-2-(3-methyl-2-buten-1-yl)-4-(3-methyl-3-buten-1-yl)-3-(1-methylethenyl)-, (2S,3S,4S)- [ACD/Index Name]
(2S,3S,4S)-1-(3-hydroxyphenyl)-2,7-dimethyl-2-(3-methylbut-2-en-1-yl)-4-(3-methylbut-3-en-1-yl)-3-(prop-1-en-2-yl)oct-6-en-1-one
1-(3-hydroxyphenyl)-3-isopropenyl-2-β,7-dimethyl-2,4-di(3-methylbut-2-enyl)oct-7-en-1-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 535.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 225.8±22.7 °C
Index of Refraction: 1.518
Molar Refractivity: 134.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 10.20
ACD/LogD (pH 5.5): 9.31
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2771602.25
ACD/LogD (pH 7.4): 9.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2718107.00
Polar Surface Area: 37 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 443.5±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) =  10.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-008 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):  5.335e-006
       log Kow used: 10.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00085758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.77  (KowWin est)
  Log Kaw used:  -4.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4850
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0869  (months      )
   Biowin4 (Primary Survey Model) :   3.1020  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1265
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4169
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 15.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  1.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.4035 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.651 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.400002 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.668 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+007
      Log Koc:  7.021 

 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: 10.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3683  hours   (153.5 days)
    Half-Life from Model Lake : 4.035E+004  hours   (1681 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       0.00228         0.226        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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