ChemSpider 2D Image | Tetrindole | C20H26N2


  • Molecular FormulaC20H26N2
  • Average mass294.434 Da
  • Monoisotopic mass294.209595 Da
  • ChemSpider ID140675

More details:

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

1H-Pyrazino[3,2,1-jk]carbazole, 8-cyclohexyl-2,3,3a,4,5,6-hexahydro- [ACD/Index Name]
8-Cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazol [German] [ACD/IUPAC Name]
8-Cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole [ACD/IUPAC Name]
8-Cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole [French] [ACD/IUPAC Name]
Tetrindole [Wiki]
8-Cyclohexyl-2,3,3a,4,5,6-hexahydro-1 H -pyrazino[3,2,1- jk ]carbazole
8-Cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride

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

BAS 01026829 [DBID]
CBDivE_007741 [DBID]
CBDivE_011915 [DBID]
ChemDiv1_023399 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 496.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.0±25.4 °C
Index of Refraction: 1.711
Molar Refractivity: 89.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 8.22
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 16.75
Polar Surface Area: 17 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 227.5±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-007  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  2.061
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.575E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -6.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6106
   Biowin2 (Non-Linear Model)     :   0.1534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2433  (months      )
   Biowin4 (Primary Survey Model) :   3.1097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0092
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5898
 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):  0.000591 Pa (4.43E-006 mm Hg)
  Log Koa (Koawin est  ): 11.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00508 
       Octanol/air (Koa) model:  0.226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.155 
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5824 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.473E+004
      Log Koc:  4.977 

 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 = 3.642 (BCF = 4383)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.661E+004  hours   (3609 days)
    Half-Life from Model Lake :  9.45E+005  hours   (3.937E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.00348         0.25         1000       
   Water     4.53            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  50.2            1.3e+004     0          
     Persistence Time: 3.23e+003 hr


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