ChemSpider 2D Image | 4,7-DIMETHYL-1H-INDENE | C11H12

4,7-DIMETHYL-1H-INDENE

  • Molecular FormulaC11H12
  • Average mass144.213 Da
  • Monoisotopic mass144.093903 Da
  • ChemSpider ID73501

More details:

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

1H-Indene, 4,7-dimethyl- [ACD/Index Name]
230-228-8 [EINECS]
4,7-Dimethyl-1H-inden [German] [ACD/IUPAC Name]
4,7-DIMETHYL-1H-INDENE [ACD/IUPAC Name]
4,7-Diméthyl-1H-indène [French] [ACD/IUPAC Name]
6974-97-6 [RN]
"4,7-DIMETHYL-1H-INDENE"
"4,7-DIMETHYL-1H-INDENE"|"4,7-DIMETHYL-1H-INDENE"
[6974-97-6] [RN]
2-(2-Oxo-2-(pyridin-3-yl)ethyl)isoindoline-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC22051 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 230.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.8±0.8 kJ/mol
Flash Point: 87.0±14.5 °C
Index of Refraction: 1.575
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 859.26
ACD/KOC (pH 5.5): 4383.78
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 859.26
ACD/KOC (pH 7.4): 4383.78
Polar Surface Area: 0 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 144.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.119  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.62
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -1.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8429
   Biowin2 (Non-Linear Model)     :   0.9366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3391
   Biowin6 (MITI Non-Linear Model):   0.2993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3672
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3016
     BioHC Half-Life (days)     :   2.0026

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 5.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  6.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  5.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8472 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.786 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2723
      Log Koc:  3.435 

 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 = 2.646 (BCF = 442.9)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.00193 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.59  hours
    Half-Life from Model Lake :        118  hours   (4.918 days)

 Removal In Wastewater Treatment:
    Total removal:              65.85  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    40.78  percent
    Total to Air:               24.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.108           1.29         1000       
   Water     9.07            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  4.83            8.1e+003     0          
     Persistence Time: 918 hr

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