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Search term: MF = 'C_{17}H_{23}NO'

ChemSpider 2D Image | 2,5-Bis(2-methyl-2-propanyl)-1H-indole-3-carbaldehyde | C17H23NO

2,5-Bis(2-methyl-2-propanyl)-1H-indole-3-carbaldehyde

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID4300075

More details:






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

1H-Indole-3-carboxaldehyde, 2,5-bis(1,1-dimethylethyl)- [ACD/Index Name]
2,5-Bis(2-methyl-2-propanyl)-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
2,5-Bis(2-methyl-2-propanyl)-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
2,5-Bis(2-méthyl-2-propanyl)-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
2,5-di(tert-butyl)-1H-indole-3-carbaldehyde
2,5-ditert-butyl-1H-indole-3-carbaldehyde
2,5-di-tert-butyl-1H-indole-3-carbaldehyde
590347-37-8 [RN]
MFCD05180762 [MDL number]
QA-1223

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

ZINC03675549 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 405.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 205.7±32.8 °C
Index of Refraction: 1.579
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4848.03
ACD/KOC (pH 5.5): 15125.87
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4848.03
ACD/KOC (pH 7.4): 15125.87
Polar Surface Area: 33 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 246.9±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-006  (Modified Grain method)
    Subcooled liquid VP: 2.54E-005 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):  0.3615
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-008  atm-m3/mole
   Group Method:   6.43E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.742E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -6.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5418
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2285  (months      )
   Biowin4 (Primary Survey Model) :   3.3662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5202
   Biowin6 (MITI Non-Linear Model):   0.2919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4735
 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):  0.00339 Pa (2.54E-005 mm Hg)
  Log Koa (Koawin est  ): 11.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  0.159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.031 
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.2309 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.044E+004
      Log Koc:  4.019 

 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 = 3.605 (BCF = 4028)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.461E+004  hours   (608.7 days)
    Half-Life from Model Lake : 1.595E+005  hours   (6646 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0193          1.39         1000       
   Water     4.78            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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