ChemSpider 2D Image | (2E)-2-(1-Naphthylmethylene)-1-indanone | C20H14O

(2E)-2-(1-Naphthylmethylene)-1-indanone

  • Molecular FormulaC20H14O
  • Average mass270.325 Da
  • Monoisotopic mass270.104462 Da
  • ChemSpider ID1266975

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1-Naphthylmethylen)-1-indanon [German] [ACD/IUPAC Name]
(2E)-2-(1-Naphthylmethylene)-1-indanone [ACD/IUPAC Name]
(2E)-2-(1-Naphtylméthylène)-1-indanone [French] [ACD/IUPAC Name]
1H-Inden-1-one, 2,3-dihydro-2-(1-naphthalenylmethylene)-, (2E)- [ACD/Index Name]
2-(1-naphthylmethylidene)indan-1-one

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

AIDS143823 [DBID]
AIDS-143823 [DBID]
NSC665377 [DBID]
ZINC01043752 [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: 483.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 215.9±23.7 °C
Index of Refraction: 1.735
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4602.31
ACD/KOC (pH 5.5): 14573.08
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4602.31
ACD/KOC (pH 7.4): 14573.08
Polar Surface Area: 17 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 216.9±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.2767
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021046 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 :   1.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.461E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -6.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6803
   Biowin2 (Non-Linear Model)     :   0.3305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0665
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8008
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 11.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7369 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.303 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): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.354E+004
      Log Koc:  4.866 

 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 = 2.804 (BCF = 636.8)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.405E+004  hours   (3085 days)
    Half-Life from Model Lake :  8.08E+005  hours   (3.367E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.0235          1.4          1000       
   Water     5.79            900          1000       
   Soil      46.2            1.8e+003     1000       
   Sediment  48              8.1e+003     0          
     Persistence Time: 2.22e+003 hr

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