Found 37 results

Search term: MF = 'C_{25}H_{16}O'
ChemSpider 2D Image | 2,3-Diphenyl-1H-cyclopenta[a]naphthalen-1-one | C25H16O

2,3-Diphenyl-1H-cyclopenta[a]naphthalen-1-one

  • Molecular FormulaC25H16O
  • Average mass332.394 Da
  • Monoisotopic mass332.120117 Da
  • ChemSpider ID9957214

More details:

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

1H-Benz[e]inden-1-one, 2,3-diphenyl- [ACD/Index Name]
2,3-Diphényl-1H-cyclopenta[a]naphtalén-1-one [French] [ACD/IUPAC Name]
2,3-Diphenyl-1H-cyclopenta[a]naphthalen-1-one [ACD/IUPAC Name]
2,3-Diphenyl-1H-cyclopenta[a]naphthalin-1-on [German] [ACD/IUPAC Name]
10408-65-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 531.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 234.3±25.1 °C
Index of Refraction: 1.716
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 22876.81
ACD/KOC (pH 5.5): 45924.11
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22876.81
ACD/KOC (pH 7.4): 45924.11
Polar Surface Area: 17 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 266.8±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-010  (Modified Grain method)
    Subcooled liquid VP: 3.06E-008 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):  0.04763
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012584 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 :   2.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.920E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -8.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8523
   Biowin2 (Non-Linear Model)     :   0.8075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0275
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6463
 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):  4.08E-006 Pa (3.06E-008 mm Hg)
  Log Koa (Koawin est  ): 14.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  37.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7542 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.344 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.602E+006
      Log Koc:  6.205 

 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 = 3.166 (BCF = 1467)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.182E+006  hours   (2.159E+005 days)
    Half-Life from Model Lake : 5.653E+007  hours   (2.355E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.00159         0.0892       1000       
   Water     3.63            900          1000       
   Soil      34.6            1.8e+003     1000       
   Sediment  61.7            8.1e+003     0          
     Persistence Time: 2.59e+003 hr

Click to predict properties on the Chemicalize site


Advertisement