ChemSpider 2D Image | 2,3-Dihydro-1,2,3-metheno-1H-phenalene | C14H10

2,3-Dihydro-1,2,3-metheno-1H-phenalene

  • Molecular FormulaC14H10
  • Average mass178.229 Da
  • Monoisotopic mass178.078247 Da
  • ChemSpider ID125677

More details:

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

1,2,3-Metheno-1H-phenalene, 2,3-dihydro
1,2,3-Metheno-1H-phenalene, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1,2,3-metheno-1H-phenalene
2,3-Dihydro-1H-1,2,3-(methanetriyl)phenalene [ACD/IUPAC Name]
2,3-Dihydro-1H-1,2,3-(méthanetriyl)phénalène [French] [ACD/IUPAC Name]
2,3-Dihydro-1H-1,2,3-(methantriyl)phenalen [German] [ACD/IUPAC Name]
1,2,3-Metheno-1H-phenalene,2,3-dihydro
40480-63-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 346.1±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.7±0.8 kJ/mol
Flash Point: 173.8±10.3 °C
Index of Refraction: 1.807
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 691.82
ACD/KOC (pH 5.5): 3753.76
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 691.82
ACD/KOC (pH 7.4): 3753.76
Polar Surface Area: 0 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 132.4±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000766  (Modified Grain method)
    Subcooled liquid VP: 0.00261 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):  0.4995
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1626 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-005  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.597E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -2.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7720
   Biowin2 (Non-Linear Model)     :   0.8364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2366
   Biowin6 (MITI Non-Linear Model):   0.1634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1797
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7148
     BioHC Half-Life (days)     : 518.5022

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.348 Pa (0.00261 mm Hg)
  Log Koa (Koawin est  ): 7.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-006 
       Octanol/air (Koa) model:  2.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000311 
       Mackay model           :  0.000689 
       Octanol/air (Koa) model:  0.000202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7874 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.126E+004
      Log Koc:  4.328 

 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 = 2.853 (BCF = 713.3)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      368.3  hours   (15.35 days)
    Half-Life from Model Lake :       4130  hours   (172.1 days)

 Removal In Wastewater Treatment:
    Total removal:              61.69  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.09  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           4.15         1000       
   Water     14.5            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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