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Search term: 4534205 (Found by CSID)
ChemSpider 2D Image | 1-(2,6-Dihydroxy-3-(6-isopropyl-3-methyl-2-cyclohexen-1-yl)-4-methoxyphenyl)-3-phenyl-2-propen-1-one | C26H30O4

1-(2,6-Dihydroxy-3-(6-isopropyl-3-methyl-2-cyclohexen-1-yl)-4-methoxyphenyl)-3-phenyl-2-propen-1-one

  • Molecular FormulaC26H30O4
  • Average mass406.514 Da
  • Monoisotopic mass406.214417 Da
  • ChemSpider ID4534205

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[2,6-Dihydroxy-3-(6-isopropyl-3-methyl-2-cyclohexen-1-yl)-4-methoxyphenyl]-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[2,6-Dihydroxy-3-(6-isopropyl-3-methyl-2-cyclohexen-1-yl)-4-methoxyphenyl]-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[2,6-Dihydroxy-3-(6-isopropyl-3-méthyl-2-cyclohexén-1-yl)-4-méthoxyphényl]-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
1-(2,6-Dihydroxy-3-(6-isopropyl-3-methyl-2-cyclohexen-1-yl)-4-methoxyphenyl)-3-phenyl-2-propen-1-one
2-Propen-1-one, 1-[2,6-dihydroxy-4-methoxy-3-[3-methyl-6-(1-methylethyl)-2-cyclohexen-1-yl]phenyl]-3-phenyl-, (2E)- [ACD/Index Name]
1-{2,6-dihydroxy-4-methoxy-3-[3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl]phenyl}-3-phenylprop-2-en-1-one
2',6'-Dihydroxy-3'-(1-p-menthen-3-yl)-4'-methoxychalcone

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

AIDS132862 [DBID]
AIDS-132862 [DBID]
NSC627644 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 555.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 183.6±23.6 °C
Index of Refraction: 1.600
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.46
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 62474.93
ACD/KOC (pH 5.5): 92941.31
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 11909.00
ACD/KOC (pH 7.4): 17716.51
Polar Surface Area: 67 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 355.3±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) =  8.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-013  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  0.0003191
       log Kow used: 8.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.197E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.81  (KowWin est)
  Log Kaw used:  -7.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1071
   Biowin2 (Non-Linear Model)     :   0.9618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0051
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5574
 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):  6.52E-009 Pa (4.89E-011 mm Hg)
  Log Koa (Koawin est  ): 16.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  460 
       Octanol/air (Koa) model:  2.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.1645 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 321.8245 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.129 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.930 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.049999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    37.463 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    36.591 Min (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    :  2.246E+006
      Log Koc:  6.351 

 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 = 1.494 (BCF = 31.17)
       log Kow used: 8.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.766E+005  hours   (3.236E+004 days)
    Half-Life from Model Lake : 8.473E+006  hours   (3.53E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00533         0.352        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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