ChemSpider 2D Image | 5-(tert-butyl)-2-cyclopentyl-1H-indole-3-carbaldehyde | C18H23NO

5-(tert-butyl)-2-cyclopentyl-1H-indole-3-carbaldehyde

  • Molecular FormulaC18H23NO
  • Average mass269.381 Da
  • Monoisotopic mass269.177979 Da
  • ChemSpider ID3068109

More details:

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

1H-Indole-3-carboxaldehyde, 2-cyclopentyl-5-(1,1-dimethylethyl)- [ACD/Index Name]
2-Cyclopentyl-5-(1,1-dimethylethyl)-1H-indole-3-carboxaldehyde
2-Cyclopentyl-5-(2-methyl-2-propanyl)-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
2-Cyclopentyl-5-(2-methyl-2-propanyl)-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
2-Cyclopentyl-5-(2-méthyl-2-propanyl)-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
5-(tert-butyl)-2-cyclopentyl-1H-indole-3-carbaldehyde
590347-39-0 [RN]
5-tert-butyl-2-cyclopentyl-1H-indole-3-carbaldehyde
MFCD05180764 [MDL number]
QA-0612

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

ZINC03675551 [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: 431.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 220.4±32.8 °C
Index of Refraction: 1.614
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5606.52
ACD/KOC (pH 5.5): 16784.44
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5606.52
ACD/KOC (pH 7.4): 16784.44
Polar Surface Area: 33 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 243.7±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-007  (Modified Grain method)
    Subcooled liquid VP: 5.54E-006 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):  0.1365
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-009  atm-m3/mole
   Group Method:   1.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.830E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -6.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7747
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4848
   Biowin6 (MITI Non-Linear Model):   0.3819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4620
 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):  0.000739 Pa (5.54E-006 mm Hg)
  Log Koa (Koawin est  ): 12.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00406 
       Octanol/air (Koa) model:  0.713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.7660 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.996E+004
      Log Koc:  4.477 

 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 = 3.926 (BCF = 8426)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  6.24E+004  hours   (2600 days)
    Half-Life from Model Lake : 6.809E+005  hours   (2.837E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.0185          1.31         1000       
   Water     3.84            900          1000       
   Soil      38.8            1.8e+003     1000       
   Sediment  57.3            8.1e+003     0          
     Persistence Time: 2.65e+003 hr

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