ChemSpider 2D Image | (2E)-2-[4-(Pentyloxy)benzylidene]-3,4-dihydro-1(2H)-naphthalenone | C22H24O2

(2E)-2-[4-(Pentyloxy)benzylidene]-3,4-dihydro-1(2H)-naphthalenone

  • Molecular FormulaC22H24O2
  • Average mass320.425 Da
  • Monoisotopic mass320.177643 Da
  • ChemSpider ID4782549

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(Pentyloxy)benzyliden]-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
(2E)-2-[4-(Pentyloxy)benzylidène]-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
(2E)-2-[4-(Pentyloxy)benzylidene]-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
1(2H)-Naphthalenone, 3,4-dihydro-2-[[4-(pentyloxy)phenyl]methylene]-, (2E)- [ACD/Index Name]
(2E)-2-[(4-pentoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
(2E)-2-[4-(pentyloxy)benzylidene]-3,4-dihydronaphthalen-1(2H)-one
2-(4-Pentyloxy-benzylidene)-3,4-dihydro-2H-naphthalen-1-one
2-[(4-pentyloxyphenyl)methylene]-3,4-dihydronaphthalen-1-one
353781-07-4 [RN]
LQWBZZYRHNXDGZ-KNTRCKAVSA-N

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

AK-968/11367004 [DBID]
ZINC03895356 [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: 488.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 206.6±22.3 °C
    Index of Refraction: 1.597
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.92
    ACD/LogD (pH 5.5): 6.72
    ACD/BCF (pH 5.5): 75635.55
    ACD/KOC (pH 5.5): 108086.63
    ACD/LogD (pH 7.4): 6.72
    ACD/BCF (pH 7.4): 75635.55
    ACD/KOC (pH 7.4): 108086.63
    Polar Surface Area: 26 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 290.6±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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-008  (Modified Grain method)
    Subcooled liquid VP: 8.99E-007 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):  0.009756
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021996 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 :   3.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.344E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -5.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8968
   Biowin2 (Non-Linear Model)     :   0.9355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3059
   Biowin6 (MITI Non-Linear Model):   0.1506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7499
 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):  0.00012 Pa (8.99E-007 mm Hg)
  Log Koa (Koawin est  ): 12.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  1.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.475 
       Mackay model           :  0.667 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1043 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.805 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): 0.571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.855E+004
      Log Koc:  4.994 

 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 = 3.967 (BCF = 9274)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.225E+004  hours   (1344 days)
    Half-Life from Model Lake :  3.52E+005  hours   (1.467E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.018           1.29         1000       
   Water     2.11            900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.7            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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