ChemSpider 2D Image | (2E)-3-(4-Isopropylphenyl)-1-(2-naphthyl)-2-propen-1-one | C22H20O

(2E)-3-(4-Isopropylphenyl)-1-(2-naphthyl)-2-propen-1-one

  • Molecular FormulaC22H20O
  • Average mass300.394 Da
  • Monoisotopic mass300.151428 Da
  • ChemSpider ID4647179

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Isopropylphenyl)-1-(2-naphthyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphenyl)-1-(2-naphthyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphényl)-1-(2-naphtyl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-[4-(1-methylethyl)phenyl]-1-(2-naphthalenyl)-, (2E)- [ACD/Index Name]
132886-73-8 [RN]
3-(4-isopropylphenyl)-1-(2-naphthyl)prop-2-en-1-one
MFCD00115208 [MDL number]

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

ZINC04276677 [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: 467.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 204.4±21.7 °C
Index of Refraction: 1.643
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11604.13
ACD/KOC (pH 5.5): 28251.29
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11604.13
ACD/KOC (pH 7.4): 28251.29
Polar Surface Area: 17 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 274.0±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.05194
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.695E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -5.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6660
   Biowin2 (Non-Linear Model)     :   0.2436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0300
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9931
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 12.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0540 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  48.7140 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.787 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.635 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]
   Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.969E+005
      Log Koc:  5.294 

 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 = 3.303 (BCF = 2009)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.306E+004  hours   (961 days)
    Half-Life from Model Lake : 2.518E+005  hours   (1.049E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.055           4.59         1000       
   Water     2.95            900          1000       
   Soil      35.7            1.8e+003     1000       
   Sediment  61.3            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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