ChemSpider 2D Image | MFCD00087893 | C20H16O

MFCD00087893

  • Molecular FormulaC20H16O
  • Average mass272.340 Da
  • Monoisotopic mass272.120117 Da
  • ChemSpider ID4533759

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Methylphenyl)-1-(1-naphthyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(4-Methylphenyl)-1-(1-naphthyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Méthylphényl)-1-(1-naphtyl)-2-propén-1-one [French] [ACD/IUPAC Name]
1-(Naphthalen-1-yl)-3-(p-tolyl)prop-2-en-1-one
2-Propen-1-one, 3-(4-methylphenyl)-1-(1-naphthalenyl)-, (2E)- [ACD/Index Name]
3-(P-TOLYL)-1'-ACRYLONAPHTHONE
38132-62-6 [RN]
MFCD00087893
3-(4-methylphenyl)-1-(naphthalen-1-yl)prop-2-en-1-one
3-(PARA-TOLYL)-1'-ACRYLONAPHTHONE

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

NSC621373 [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: 454.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 200.6±21.7 °C
Index of Refraction: 1.670
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1668.16
ACD/KOC (pH 5.5): 7048.16
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1668.16
ACD/KOC (pH 7.4): 7048.16
Polar Surface Area: 17 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 240.2±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  0.45
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17377 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 :   2.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -5.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6794
   Biowin2 (Non-Linear Model)     :   0.3242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1639
   Biowin6 (MITI Non-Linear Model):   0.0564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1244
 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):  0.0005 Pa (3.75E-006 mm Hg)
  Log Koa (Koawin est  ): 11.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.0577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3520 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.0120 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.894 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.730 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): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.592E+004
      Log Koc:  4.819 

 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 = 2.603 (BCF = 401.1)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.865E+004  hours   (1610 days)
    Half-Life from Model Lake : 4.218E+005  hours   (1.757E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.0669          4.74         1000       
   Water     7.31            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  37              8.1e+003     0          
     Persistence Time: 2.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement