ChemSpider 2D Image | 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline | C14H18N2

1-Isopropyl-2,3,4,9-tetrahydro-1H-β-carboline

  • Molecular FormulaC14H18N2
  • Average mass214.306 Da
  • Monoisotopic mass214.147003 Da
  • ChemSpider ID520542

More details:






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

1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-1-(1-methylethyl)- [ACD/Index Name]
1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-1-isopropyl-
1-Isopropyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
1-Isopropyl-2,3,4,9-tetrahydro-1H-β-carbolin [German] [ACD/IUPAC Name]
1-Isopropyl-2,3,4,9-tetrahydro-1H-β-carboline [ACD/IUPAC Name]
1-Isopropyl-2,3,4,9-tétrahydro-1H-β-carboline [French] [ACD/IUPAC Name]
6650-04-0 [RN]
MFCD01476032 [MDL number]
(±)-1-isopropyl-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole
1-(PROPAN-2-YL)-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 377.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.3±25.1 °C
Index of Refraction: 1.606
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 28 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 196.8±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-006  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  2066
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.251E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -7.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8540
   Biowin2 (Non-Linear Model)     :   0.8392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0451
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0979
 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):  0.00763 Pa (5.72E-005 mm Hg)
  Log Koa (Koawin est  ): 10.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.7453 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.692 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.213E+004
      Log Koc:  4.507 

 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 = 1.337 (BCF = 21.75)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.415E+006  hours   (1.423E+005 days)
    Half-Life from Model Lake : 3.725E+007  hours   (1.552E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.00195         0.856        1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement