ChemSpider 2D Image | 1,3,3-Trimethyl-2,3,3a,4,5,6-hexahydro-1H-indene-1-carbaldehyde | C13H20O

1,3,3-Trimethyl-2,3,3a,4,5,6-hexahydro-1H-indene-1-carbaldehyde

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID152991

More details:






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

1,3,3-Trimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-1-carbaldehyd [German] [ACD/IUPAC Name]
1,3,3-Trimethyl-2,3,3a,4,5,6-hexahydro-1H-indene-1-carbaldehyde [ACD/IUPAC Name]
1,3,3-Triméthyl-2,3,3a,4,5,6-hexahydro-1H-indène-1-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Indene-1-carboxaldehyde, 2,3,3a,4,5,6-hexahydro-1,3,3-trimethyl- [ACD/Index Name]
1H-Indenecarboxaldehyde, 2,3,3a,4,5,6-hexahydro-1,3,3-trimethyl-
305-303-4 [EINECS]
1,3,3-TRIMETHYL-3A,4,5,6-TETRAHYDRO-2H-INDENE-1-CARBALDEHYDE
1H-INDENECARBOXALDEHYDE,2,3,3A,4,5,6-HEXAHYDRO-1,3,3-TRIMETHYL-
3a,4,5,6-tetrahydro-1,3,3-trimethylindancarbaldehyde
94406-15-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 263.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 91.8±14.0 °C
Index of Refraction: 1.501
Molar Refractivity: 58.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 939.73
ACD/KOC (pH 5.5): 4673.88
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 939.73
ACD/KOC (pH 7.4): 4673.88
Polar Surface Area: 17 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 33.4±5.0 dyne/cm
Molar Volume: 197.6±5.0 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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00954  (Modified Grain method)
    Subcooled liquid VP: 0.0176 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):  23.59
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -1.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5728
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7854
   Biowin6 (MITI Non-Linear Model):   0.8052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4627
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.35 Pa (0.0176 mm Hg)
  Log Koa (Koawin est  ): 5.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  1.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-005 
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2457 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 7.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  753.3
      Log Koc:  2.877 

 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 = 2.282 (BCF = 191.4)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000309 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.043  hours
    Half-Life from Model Lake :      160.4  hours   (6.682 days)

 Removal In Wastewater Treatment:
    Total removal:              32.79  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    23.01  percent
    Total to Air:                9.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.102           1.38         1000       
   Water     11.2            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.95            8.1e+003     0          
     Persistence Time: 946 hr




                    

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