ChemSpider 2D Image | 1(2H)-Naphthalenone, 2-benzylidene-3,4-dihydro- | C17H14O

1(2H)-Naphthalenone, 2-benzylidene-3,4-dihydro-

  • Molecular FormulaC17H14O
  • Average mass234.292 Da
  • Monoisotopic mass234.104462 Da
  • ChemSpider ID4942155

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Benzyliden-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
(2Z)-2-Benzylidène-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
(2Z)-2-Benzylidene-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
(2Z)-2-Benzylidene-3,4-dihydronaphthalen-1(2H)-one
1(2H)-Naphthalenone, 2-benzylidene-3,4-dihydro-
1(2H)-Naphthalenone, 3,4-dihydro-2-(phenylmethylene)- [ACD/Index Name]
1(2H)-Naphthalenone, 3,4-dihydro-2-(phenylmethylene)-, (2Z)- [ACD/Index Name]
2-benzylidene-1,2,3,4-tetrahydronaphthalen-1-one
(2Z)-2-(Phenylmethylidene)-1,2,3,4-tetrahydronaphthalen-1-one
(2Z)-2-(PHENYLMETHYLIDENE)-3,4-DIHYDRONAPHTHALEN-1-ONE
More...

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

AIDS161002 [DBID]
AIDS-161002 [DBID]
NSC 665347 [DBID]
NSC665347 [DBID]
ZINC01036033 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 398.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 175.8±22.8 °C
Index of Refraction: 1.657
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1109.87
ACD/KOC (pH 5.5): 5265.08
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1109.87
ACD/KOC (pH 7.4): 5265.08
Polar Surface Area: 17 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 200.5±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-006  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  1.687
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48067 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 :   1.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.425E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -5.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8256
   Biowin2 (Non-Linear Model)     :   0.8327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1770
   Biowin6 (MITI Non-Linear Model):   0.1013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5118
 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):  0.00608 Pa (4.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000493 
       Octanol/air (Koa) model:  0.00309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0175 
       Mackay model           :  0.038 
       Octanol/air (Koa) model:  0.198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9625 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.294 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): 0.0277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.196E+004
      Log Koc:  4.078 

 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 = 2.277 (BCF = 189.1)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5065  hours   (211 days)
    Half-Life from Model Lake : 5.538E+004  hours   (2308 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.72  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       0.0498          1.54         1000       
   Water     11.9            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  25              8.1e+003     0          
     Persistence Time: 1.41e+003 hr

Click to predict properties on the Chemicalize site


Advertisement