ChemSpider 2D Image | 1,2-Dihydro-2'H-spiro[benzo[f]chromene-3,1'-naphthalen]-2'-one | C22H16O2

1,2-Dihydro-2'H-spiro[benzo[f]chromene-3,1'-naphthalen]-2'-one

  • Molecular FormulaC22H16O2
  • Average mass312.361 Da
  • Monoisotopic mass312.115021 Da
  • ChemSpider ID9487944

More details:

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

1,2-Dihydro-2'H-spiro[benzo[f]chromene-3,1'-naphthalen]-2'-one [ACD/IUPAC Name]
Spiro[naphthalene-1(2H),3'-[3H]naphtho[2,1-b]pyran]-2-one, 1',2'-dihydro- [ACD/Index Name]
1',2'-dihydro-2H-spiro[naphthalene-1,3'-naphtho[2,1-b]pyran]-2-one
40310-94-9 [RN]
SPIRO[1,2-DIHYDROBENZO[F]CHROMENE-3,1'-NAPHTHALENE]-2'-ONE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 510.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 232.5±23.7 °C
Index of Refraction: 1.716
Molar Refractivity: 94.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7509.17
ACD/KOC (pH 5.5): 20689.01
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7509.17
ACD/KOC (pH 7.4): 20689.01
Polar Surface Area: 26 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 240.2±5.0 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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-009  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  0.1371
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030593 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 :   8.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -7.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6083
   Biowin2 (Non-Linear Model)     :   0.3148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1413  (months      )
   Biowin4 (Primary Survey Model) :   3.2300  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2220
   Biowin6 (MITI Non-Linear Model):   0.0713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0552
 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):  3.21E-005 Pa (2.41E-007 mm Hg)
  Log Koa (Koawin est  ): 13.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0934 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.5069 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.885E+004
      Log Koc:  4.995 

 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 = 3.699 (BCF = 5006)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+006  hours   (5.201E+004 days)
    Half-Life from Model Lake : 1.362E+007  hours   (5.674E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00775         1.31         1000       
   Water     3.66            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  45.9            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

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