ChemSpider 2D Image | 2,3-Dihydro-1H-1,2,3-(methanetriyl)indene | C10H8

2,3-Dihydro-1H-1,2,3-(methanetriyl)indene

  • Molecular FormulaC10H8
  • Average mass128.171 Da
  • Monoisotopic mass128.062607 Da
  • ChemSpider ID125171

More details:

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

1,2,3-Metheno-1H-indene, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1H-1,2,3-(methanetriyl)indene [ACD/IUPAC Name]
2,3-Dihydro-1H-1,2,3-(méthanetriyl)indène [French] [ACD/IUPAC Name]
2,3-Dihydro-1H-1,2,3-(methantriyl)inden [German] [ACD/IUPAC Name]
1,2,3-Metheno-1H-indene,2,3-dihydro
34305-47-0 [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: 212.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.0±0.8 kJ/mol
Flash Point: 71.3±7.1 °C
Index of Refraction: 1.728
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.33
ACD/KOC (pH 5.5): 583.28
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.33
ACD/KOC (pH 7.4): 583.28
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 98.3±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.724  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  108.2
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-004  atm-m3/mole
   Group Method:   3.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -1.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.9124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7662  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3691
   Biowin6 (MITI Non-Linear Model):   0.3946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3705
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5422
     BioHC Half-Life (days)     : 348.5046

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  87.9 Pa (0.659 mm Hg)
  Log Koa (Koawin est  ): 4.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-008 
       Octanol/air (Koa) model:  1.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-006 
       Mackay model           :  2.73E-006 
       Octanol/air (Koa) model:  1.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6442 E-12 cm3/molecule-sec
      Half-Life =     1.895 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.98E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1876
      Log Koc:  3.273 

 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 = 1.948 (BCF = 88.66)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.68  hours
    Half-Life from Model Lake :      342.3  hours   (14.26 days)

 Removal In Wastewater Treatment:
    Total removal:              13.12  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.47  percent
    Total to Air:                1.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.03            45.5         1000       
   Water     22.8            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.897           3.24e+003    0          
     Persistence Time: 467 hr

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