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ChemSpider 2D Image | 8-(1H-Indol-3-yl)-6,8,10,10-tetramethyl-5,8,9,10-tetrahydrocyclohepta[b]indole | C25H26N2

8-(1H-Indol-3-yl)-6,8,10,10-tetramethyl-5,8,9,10-tetrahydrocyclohepta[b]indole

  • Molecular FormulaC25H26N2
  • Average mass354.487 Da
  • Monoisotopic mass354.209595 Da
  • ChemSpider ID322129

More details:






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

8-(1H-Indol-3-yl)-6,8,10,10-tetramethyl-5,8,9,10-tetrahydrocyclohepta[b]indol [German] [ACD/IUPAC Name]
8-(1H-Indol-3-yl)-6,8,10,10-tetramethyl-5,8,9,10-tetrahydrocyclohepta[b]indole [ACD/IUPAC Name]
8-(1H-Indol-3-yl)-6,8,10,10-tétraméthyl-5,8,9,10-tétrahydrocyclohepta[b]indole [French] [ACD/IUPAC Name]
Cyclohept[b]indole, 5,8,9,10-tetrahydro-8-(1H-indol-3-yl)-6,8,10,10-tetramethyl- [ACD/Index Name]

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

AIDS132753 [DBID]
AIDS-132753 [DBID]
NCI60_008708 [DBID]
NSC627388 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 572.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 253.7±21.4 °C
Index of Refraction: 1.660
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 6.79
ACD/BCF (pH 5.5): 85536.94
ACD/KOC (pH 5.5): 118036.22
ACD/LogD (pH 7.4): 6.79
ACD/BCF (pH 7.4): 85536.94
ACD/KOC (pH 7.4): 118036.22
Polar Surface Area: 32 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 311.2±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) =  7.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-008 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):  8.702e-005
       log Kow used: 7.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035444 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.558E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.86  (KowWin est)
  Log Kaw used:  -9.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2109
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9915  (months      )
   Biowin4 (Primary Survey Model) :   3.0294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1057
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2031
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 16.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  1.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.9509 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.652 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.999E+007
      Log Koc:  7.477 

 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 = 3.627 (BCF = 4239)
       log Kow used: 7.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.921E+007  hours   (2.051E+006 days)
    Half-Life from Model Lake : 5.369E+008  hours   (2.237E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00241         0.617        1000       
   Water     1.26            1.44e+003    1000       
   Soil      37.5            2.88e+003    1000       
   Sediment  61.3            1.3e+004     0          
     Persistence Time: 5.52e+003 hr




                    

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