ChemSpider 2D Image | 2-(tert-butyl)-5-chloro-7-methyl-1H-indole-3-carbaldehyde | C14H16ClNO

2-(tert-butyl)-5-chloro-7-methyl-1H-indole-3-carbaldehyde

  • Molecular FormulaC14H16ClNO
  • Average mass249.736 Da
  • Monoisotopic mass249.092041 Da
  • ChemSpider ID3001564

More details:

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

1H-Indole-3-carboxaldehyde, 5-chloro-2-(1,1-dimethylethyl)-7-methyl- [ACD/Index Name]
2-(tert-butyl)-5-chloro-7-methyl-1H-indole-3-carbaldehyde
590391-53-0 [RN]
5-Chlor-7-methyl-2-(2-methyl-2-propanyl)-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
5-Chloro-7-methyl-2-(2-methyl-2-propanyl)-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
5-Chloro-7-méthyl-2-(2-méthyl-2-propanyl)-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Indole-3-carboxaldehyde, 5-chloro-2-(1,1-dimethylethyl)-7-methyl- (9CI)
2-tert-butyl-5-chloro-7-methyl-1H-indole-3-carbaldehyde
MFCD05181081
QA-4786

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

ZINC03675861 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 409.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 201.2±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2988.23
ACD/KOC (pH 5.5): 10697.84
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2988.23
ACD/KOC (pH 7.4): 10697.84
Polar Surface Area: 33 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 208.5±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-006  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  1.635
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-009  atm-m3/mole
   Group Method:   2.68E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.844E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -6.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6016
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1760  (months      )
   Biowin4 (Primary Survey Model) :   3.2967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5135
   Biowin6 (MITI Non-Linear Model):   0.2396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5792
 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):  0.00435 Pa (3.26E-005 mm Hg)
  Log Koa (Koawin est  ): 11.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00069 
       Octanol/air (Koa) model:  0.0955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0243 
       Mackay model           :  0.0523 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4724 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3917
      Log Koc:  3.593 

 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 = 3.052 (BCF = 1128)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.453E+004  hours   (1439 days)
    Half-Life from Model Lake : 3.768E+005  hours   (1.57E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0375          2.56         1000       
   Water     8.74            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 2.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement