ChemSpider 2D Image | 3A,4,7,7A-TETRAHYDROINDENE | C9H12

3A,4,7,7A-TETRAHYDROINDENE

  • Molecular FormulaC9H12
  • Average mass120.192 Da
  • Monoisotopic mass120.093903 Da
  • ChemSpider ID56255

More details:

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

1H-Indene, 3a,4,7,7a-tetrahydro- [ACD/Index Name]
221-260-3 [EINECS]
3048-65-5 [RN]
3a,4,7,7a-Tetrahydro-1H-inden [German] [ACD/IUPAC Name]
3a,4,7,7a-Tetrahydro-1H-indene [ACD/IUPAC Name]
3a,4,7,7a-Tétrahydro-1H-indène [French] [ACD/IUPAC Name]
3A,4,7,7A-TETRAHYDROINDENE
[3048-65-5] [RN]
1H-Indene, 3a,4,7,7a-tetrahydro-, cis-
1H-Indene, 3a,4,7,7a-tetrahydro-, trans-
More...

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

37G13UD607 [DBID]
UNII:37G13UD607 [DBID]
BRN 1902859 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 169.1±30.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.9±0.8 kJ/mol
Flash Point: 33.8±19.9 °C
Index of Refraction: 1.521
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 254.52
ACD/KOC (pH 5.5): 1834.96
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 254.52
ACD/KOC (pH 7.4): 1834.96
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 127.3±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.43
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  0.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.7862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9336  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4634
   Biowin6 (MITI Non-Linear Model):   0.4062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2609
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3656
     BioHC Half-Life (days)     :  23.2078

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  367 Pa (2.75 mm Hg)
  Log Koa (Koawin est  ): 2.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-009 
       Octanol/air (Koa) model:  1.07E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.96E-007 
       Mackay model           :  6.55E-007 
       Octanol/air (Koa) model:  8.55E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.0218 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.069 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 4.75E-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 = 1.822 (BCF = 66.37)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.107 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.125  hours
    Half-Life from Model Lake :      104.2  hours   (4.342 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.71  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     4.53  percent
    Total to Air:               93.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.765           0.52         1000       
   Water     78.4            360          1000       
   Soil      18.6            720          1000       
   Sediment  2.24            3.24e+003    0          
     Persistence Time: 78.4 hr

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