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Search term: C18H16O (Found by molecular formula)
ChemSpider 2D Image | (2E)-2-(3-Methylbenzylidene)-3,4-dihydro-1(2H)-naphthalenone | C18H16O

(2E)-2-(3-Methylbenzylidene)-3,4-dihydro-1(2H)-naphthalenone

  • Molecular FormulaC18H16O
  • Average mass248.319 Da
  • Monoisotopic mass248.120117 Da
  • ChemSpider ID1929136

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3-Methylbenzyliden)-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
(2E)-2-(3-Méthylbenzylidène)-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
(2E)-2-(3-Methylbenzylidene)-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
(2E)-2-(3-methylbenzylidene)-3,4-dihydronaphthalen-1(2H)-one
1(2H)-Naphthalenone, 3,4-dihydro-2-[(3-methylphenyl)methylene]-, (2E)- [ACD/Index Name]
1(2H)-Naphthalenone, 3,4-dihydro-2-[(3-methylphenyl)methylene]- [ACD/Index Name]
2-[1-m-Tolyl-meth-(E)-ylidene]-3,4-dihydro-2H-naphthalen-1-one

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

ZINC03477126 [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: 411.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 181.0±23.7 °C
Index of Refraction: 1.645
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4138.92
ACD/KOC (pH 5.5): 13507.08
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4138.92
ACD/KOC (pH 7.4): 13507.08
Polar Surface Area: 17 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 216.8±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-006  (Modified Grain method)
    Subcooled liquid VP: 2.4E-005 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):  0.4817
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15196 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 :   1.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -5.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7455
   Biowin2 (Non-Linear Model)     :   0.5458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1685
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0063
 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):  0.0032 Pa (2.4E-005 mm Hg)
  Log Koa (Koawin est  ): 10.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  0.00973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0328 
       Mackay model           :  0.0698 
       Octanol/air (Koa) model:  0.438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0510 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.938E+004
      Log Koc:  4.287 

 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 = 2.698 (BCF = 499)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4733  hours   (197.2 days)
    Half-Life from Model Lake : 5.177E+004  hours   (2157 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.53  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       0.0364          1.52         1000       
   Water     7.2             900          1000       
   Soil      46.7            1.8e+003     1000       
   Sediment  46              8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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