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Search term: MF = 'C_{15}H_{19}ClN_{2}'
ChemSpider 2D Image | 2-Chloro-4-methyl-5-propyl-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole | C15H19ClN2

2-Chloro-4-methyl-5-propyl-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole

  • Molecular FormulaC15H19ClN2
  • Average mass262.778 Da
  • Monoisotopic mass262.123688 Da
  • ChemSpider ID399498

More details:

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

1H-Azepino[5,4,3-cd]indole, 2-chloro-3,4,5,6-tetrahydro-4-methyl-5-propyl- [ACD/Index Name]
2-Chlor-4-methyl-5-propyl-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol [German] [ACD/IUPAC Name]
2-Chloro-4-methyl-5-propyl-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole [ACD/IUPAC Name]
2-Chloro-4-méthyl-5-propyl-3,4,5,6-tétrahydro-1H-azépino[5,4,3-cd]indole [French] [ACD/IUPAC Name]
136723-26-7 [RN]
2-Chloro-4-methyl-5-propyl-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole (HCl)
TIBO analog

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

AIDS003560 [DBID]
AIDS-003560 [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: 406.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.5±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 9.35
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 83.31
ACD/KOC (pH 7.4): 422.43
Polar Surface Area: 19 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 225.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-006  (Modified Grain method)
    Subcooled liquid VP: 9.67E-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):  193.8
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2283.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -6.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4596
   Biowin2 (Non-Linear Model)     :   0.0244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2149  (months      )
   Biowin4 (Primary Survey Model) :   3.1233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0500
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6044
 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):  0.0129 Pa (9.67E-005 mm Hg)
  Log Koa (Koawin est  ): 9.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000233 
       Octanol/air (Koa) model:  0.00113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00833 
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.0831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.6420 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.990002 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.789 Min
   Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.569E+004
      Log Koc:  4.196 

 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 = 2.026 (BCF = 106.1)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.158E+004  hours   (2149 days)
    Half-Life from Model Lake : 5.629E+005  hours   (2.345E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.00853         0.314        1000       
   Water     13.9            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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