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Search term: PMJHCUHTUTVMDB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1,1,2,3,3,6-hexamethylindan | C15H22

1,1,2,3,3,6-hexamethylindan

  • Molecular FormulaC15H22
  • Average mass202.335 Da
  • Monoisotopic mass202.172150 Da
  • ChemSpider ID86214

More details:

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

1,1,2,3,3,5-Hexamethylindan [German] [ACD/IUPAC Name]
1,1,2,3,3,5-Hexamethylindane [ACD/IUPAC Name]
1,1,2,3,3,5-Hexaméthylindane [French] [ACD/IUPAC Name]
1,1,2,3,3,6-hexamethylindan
1H-Indene, 2,3-dihydro-1,1,2,3,3,5-hexamethyl- [ACD/Index Name]
2,3-Dihydro-1,1,2,3,3,5-hexamethyl-1H-indene
225-416-1 [EINECS]
4834-28-0 [RN]
Indan, 1,1,2,3,3,5-hexamethyl-
[4834-28-0] [RN]
More...

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

NSC 16815 [DBID]
NSC16815 [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: 256.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.4±0.8 kJ/mol
Flash Point: 104.5±7.3 °C
Index of Refraction: 1.487
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11349.16
ACD/KOC (pH 5.5): 27805.57
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11349.16
ACD/KOC (pH 7.4): 27805.57
Polar Surface Area: 0 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 231.6±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00967  (Modified Grain method)
    Subcooled liquid VP: 0.0186 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):  0.2275
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-002  atm-m3/mole
   Group Method:   3.79E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -0.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3380
   Biowin2 (Non-Linear Model)     :   0.0610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3260
   Biowin6 (MITI Non-Linear Model):   0.1321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8488
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9066
     BioHC Half-Life (days)     :   8.0655

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.48 Pa (0.0186 mm Hg)
  Log Koa (Koawin est  ): 6.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  5.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-005 
       Mackay model           :  9.68E-005 
       Octanol/air (Koa) model:  4.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3045 E-12 cm3/molecule-sec
      Half-Life =     0.656 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.684E+004
      Log Koc:  4.226 

 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 = 4.054 (BCF = 1.131e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00379 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.671  hours
    Half-Life from Model Lake :      137.5  hours   (5.729 days)

 Removal In Wastewater Treatment:
    Total removal:              93.08  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.48  percent
    Total to Air:                1.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.351           15.7         1000       
   Water     3.12            900          1000       
   Soil      39.5            1.8e+003     1000       
   Sediment  57.1            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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