ChemSpider 2D Image | 6-Methoxy-5-indanecarbaldehyde | C11H12O2

6-Methoxy-5-indanecarbaldehyde

  • Molecular FormulaC11H12O2
  • Average mass176.212 Da
  • Monoisotopic mass176.083725 Da
  • ChemSpider ID2411452

More details:

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

1H-Indene-5-carboxaldehyde, 2,3-dihydro-6-methoxy- [ACD/Index Name]
2,3-Dihydro-6-methoxy-1H-indene-; 5-carboxaldehyde
6-methoxy-2,3-dihydro-1H-indene-5-carbaldehyde
6-Methoxy-5-indancarbaldehyd [German] [ACD/IUPAC Name]
6-Methoxy-5-indanecarbaldehyde [ACD/IUPAC Name]
6-Méthoxy-5-indanecarbaldéhyde [French] [ACD/IUPAC Name]
6-methoxyindane-5-carbaldehyde
73615-83-5 [RN]
[73615-83-5] [RN]
2,3-Dihydro-6-methoxy-1H-indene-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06248004 [DBID]
BAS 10153942 [DBID]
CCRIS 4693 [DBID]
ZINC04384413 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 317.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.9±3.0 kJ/mol
    Flash Point: 149.8±21.4 °C
    Index of Refraction: 1.588
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.48
    ACD/KOC (pH 5.5): 783.22
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.48
    ACD/KOC (pH 7.4): 783.22
    Polar Surface Area: 26 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 154.2±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00222  (Modified Grain method)
    Subcooled liquid VP: 0.00515 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):  93.62
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-007  atm-m3/mole
   Group Method:   5.11E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.498E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -4.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1895
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6243  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7197
   Biowin6 (MITI Non-Linear Model):   0.8522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5026
 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):  0.687 Pa (0.00515 mm Hg)
  Log Koa (Koawin est  ): 7.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37E-006 
       Octanol/air (Koa) model:  1.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000158 
       Mackay model           :  0.000349 
       Octanol/air (Koa) model:  0.00154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5202 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.9
      Log Koc:  2.155 

 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 = 1.814 (BCF = 65.1)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      153.5  hours   (6.394 days)
    Half-Life from Model Lake :       1785  hours   (74.39 days)

 Removal In Wastewater Treatment:
    Total removal:               8.87  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.46  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.273           6.18         1000       
   Water     18.4            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.758           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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