ChemSpider 2D Image | MFCD00299922 | C20H24N2

MFCD00299922

  • Molecular FormulaC20H24N2
  • Average mass292.418 Da
  • Monoisotopic mass292.193939 Da
  • ChemSpider ID446367

More details:






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

1H-Pyrazino[3,2,1-jk]carbazole, 8-cyclohexyl-2,4,5,6-tetrahydro- [ACD/Index Name]
8-Cyclohexyl-2,4,5,6-tetrahydro-1H-pyrazino[3,2,1-jk]carbazol [German] [ACD/IUPAC Name]
8-Cyclohexyl-2,4,5,6-tetrahydro-1H-pyrazino[3,2,1-jk]carbazole [ACD/IUPAC Name]
8-Cyclohexyl-2,4,5,6-tétrahydro-1H-pyrazino[3,2,1-jk]carbazole [French] [ACD/IUPAC Name]
MFCD00299922
171112-90-6 [RN]

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

AIDS185650 [DBID]
AIDS-185650 [DBID]
BAS 00454619 [DBID]
CBDivE_012006 [DBID]
ChemDiv3_005307 [DBID]
EU-0082885 [DBID]
MLS000526665 [DBID]
SMR000117139 [DBID]
ZINC01231959 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 491.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 250.9±28.7 °C
Index of Refraction: 1.711
Molar Refractivity: 89.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 38.40
ACD/KOC (pH 5.5): 160.82
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 869.30
ACD/KOC (pH 7.4): 3640.42
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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-008  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.04598
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.347E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7177
   Biowin2 (Non-Linear Model)     :   0.5026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0211
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7335
 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):  0.000291 Pa (2.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.0148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  0.543 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.2728 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.676E+006
      Log Koc:  6.428 

 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 = 4.232 (BCF = 1.708e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      964.4  hours   (40.19 days)
    Half-Life from Model Lake : 1.066E+004  hours   (444.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.0197          1.19         1000       
   Water     2.83            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 2.8e+003 hr




                    

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