ChemSpider 2D Image | (Diethyl)[2-(2-methylthiazolo[5,4-b]indol-4-yl)ethyl]amine | C16H21N3S

(Diethyl)[2-(2-methylthiazolo[5,4-b]indol-4-yl)ethyl]amine

  • Molecular FormulaC16H21N3S
  • Average mass287.423 Da
  • Monoisotopic mass287.145630 Da
  • ChemSpider ID577921

More details:

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

(Diethyl)[2-(2-methylthiazolo[5,4-b]indol-4-yl)ethyl]amine
4H-Thiazolo[5,4-b]indole-4-ethanamine, N,N-diethyl-2-methyl- [ACD/Index Name]
N,N-Diethyl-2-(2-methyl-4H-[1,3]thiazolo[5,4-b]indol-4-yl)ethanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-2-(2-methyl-4H-[1,3]thiazolo[5,4-b]indol-4-yl)ethanamine [ACD/IUPAC Name]
N,N-Diéthyl-2-(2-méthyl-4H-[1,3]thiazolo[5,4-b]indol-4-yl)éthanamine [French] [ACD/IUPAC Name]
N,N-diethyl-N-[2-(2-methyl-4H-[1,3]thiazolo[5,4-b]indol-4-yl)ethyl]amine
845291-45-4 [RN]
N,N-diethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]indol-4-yl)ethanamine

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

A3433/0145710 [DBID]
EU-0049249 [DBID]
MLS000078013 [DBID]
SMR000034858 [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: 371.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.7±26.8 °C
Index of Refraction: 1.634
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.24
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 15.59
ACD/KOC (pH 7.4): 86.88
Polar Surface Area: 49 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 242.9±7.0 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-008  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  4.365
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.398E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -10.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4601
   Biowin2 (Non-Linear Model)     :   0.0619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2343  (months      )
   Biowin4 (Primary Survey Model) :   3.0765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0450
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0474
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 14.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  35.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.2553 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.692E+005
      Log Koc:  5.430 

 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 = 2.384 (BCF = 241.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.908E+008  hours   (2.462E+007 days)
    Half-Life from Model Lake : 6.446E+009  hours   (2.686E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       1.14e-005       2.23         1000       
   Water     8.49            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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