ChemSpider 2D Image | 2'-HYDROXY-4-ISOPROPYLCHALCONE | C18H18O2

2'-HYDROXY-4-ISOPROPYLCHALCONE

  • Molecular FormulaC18H18O2
  • Average mass266.334 Da
  • Monoisotopic mass266.130676 Da
  • ChemSpider ID4647807

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(2-Hydroxyphenyl)-3-(4-isopropylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2-Hydroxyphenyl)-3-(4-isopropylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(2-Hydroxyphényl)-3-(4-isopropylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2'-HYDROXY-4-ISOPROPYLCHALCONE
2-Propen-1-one, 1-(2-hydroxyphenyl)-3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
MFCD00016448 [MDL number]
(2E)-1-(2-Hydroxyphenyl)-3-(4-isopropylphenyl)prop-2-en-1-on
(2E)-1-(2-hydroxyphenyl)-3-(4-isopropylphenyl)prop-2-en-1-one
(2E)-1-(2-hydroxyphenyl)-3-[4-(methylethyl)phenyl]prop-2-en-1-one
(2E)-1-(2-hydroxyphenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
More...

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

ZINC04280575 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 423.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 180.9±21.3 °C
Index of Refraction: 1.615
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3257.58
ACD/KOC (pH 5.5): 11364.12
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2371.66
ACD/KOC (pH 7.4): 8273.56
Polar Surface Area: 37 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 238.3±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-007  (Modified Grain method)
    Subcooled liquid VP: 2.47E-006 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):  1.746
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.533 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 :   5.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -5.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7981
   Biowin2 (Non-Linear Model)     :   0.5645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5696  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1709
   Biowin6 (MITI Non-Linear Model):   0.0743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6261
 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):  0.000329 Pa (2.47E-006 mm Hg)
  Log Koa (Koawin est  ): 11.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00911 
       Octanol/air (Koa) model:  0.0262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.422 
       Octanol/air (Koa) model:  0.677 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8845 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  59.5445 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.256 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.156 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.932E+004
      Log Koc:  4.467 

 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 = 2.626 (BCF = 422.6)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+004  hours   (674.9 days)
    Half-Life from Model Lake : 1.768E+005  hours   (7368 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.0752          3.85         1000       
   Water     7.54            900          1000       
   Soil      51.9            1.8e+003     1000       
   Sediment  40.5            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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