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ChemSpider 2D Image | 2,3-dihydro-1H-indene | C9H9

2,3-dihydro-1H-indene

  • Molecular FormulaC9H9
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID10783738

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density:
Boiling Point: 183.1±0.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 40.2±0.0 kJ/mol
Flash Point: 53.5±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 203.29
ACD/KOC (pH 5.5): 1562.28
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 203.29
ACD/KOC (pH 7.4): 1562.28
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.47
    Log Kow (Exper. database match) =  3.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -51.4 deg C
    BP  (exp database):  177.9 deg C
    VP  (exp database):  1.47E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  196.1
       log Kow used: 3.18 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  109 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.518 mg/L
    Wat Sol (Exper. database match) =  109.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-003  atm-m3/mole
   Group Method:   1.20E-003  atm-m3/mole
   Exper Database: 2.01E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.485E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (exp database)
  Log Kaw used:  -2.085  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8006
   Biowin2 (Non-Linear Model)     :   0.9231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7883  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3018
   Biowin6 (MITI Non-Linear Model):   0.3970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0908
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4635
     BioHC Half-Life (days)     :   2.9070

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  196 Pa (1.47 mm Hg)
  Log Koa (Koawin est  ): 5.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-008 
       Octanol/air (Koa) model:  4.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-007 
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  3.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2777 E-12 cm3/molecule-sec
      Half-Life =     1.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 1.749 (BCF = 56.05)
       log Kow used: 3.18 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000201 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.276  hours
    Half-Life from Model Lake :      137.8  hours   (5.742 days)

 Removal In Wastewater Treatment:
    Total removal:              15.50  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.06  percent
    Total to Air:                8.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.02            27.9         1000       
   Water     20              360          1000       
   Soil      76.5            720          1000       
   Sediment  0.471           3.24e+003    0          
     Persistence Time: 421 hr

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