ChemSpider 2D Image | CEP-6800 | C18H15N3O2

CEP-6800

  • Molecular FormulaC18H15N3O2
  • Average mass305.331 Da
  • Monoisotopic mass305.116425 Da
  • ChemSpider ID8124051

More details:

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

0X7U7SRK9H
10-(Aminomethyl)-4,5,6,7-tetrahydro-1H-cyclopenta[a]pyrrolo[3,4-c]carbazol-1,3(2H)-dion [German] [ACD/IUPAC Name]
10-(Aminomethyl)-4,5,6,7-tetrahydro-1H-cyclopenta[a]pyrrolo[3,4-c]carbazole-1,3(2H)-dione [ACD/IUPAC Name]
10-(Aminométhyl)-4,5,6,7-tétrahydro-1H-cyclopenta[a]pyrrolo[3,4-c]carbazole-1,3(2H)-dione [French] [ACD/IUPAC Name]
1H-Cyclopenta[a]pyrrolo[3,4-c]carbazole-1,3(2H)-dione, 10-(aminomethyl)-4,5,6,7-tetrahydro- [ACD/Index Name]
609848-02-4 [RN]
CEP-6800
15-(aminomethyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
8-aminomethyl-1,2,3,11-tetrahydro-5,11-diaza-benzo[a]trindene-4,6-dione
CEP-9722
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.817
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.13
Polar Surface Area: 88 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 85.2±3.0 dyne/cm
Molar Volume: 203.2±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-015  (Modified Grain method)
    Subcooled liquid VP: 1.87E-012 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):  2.057
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.453E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -15.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8654
   Biowin2 (Non-Linear Model)     :   0.7185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2857
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3562
 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):  2.49E-010 Pa (1.87E-012 mm Hg)
  Log Koa (Koawin est  ): 18.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+004 
       Octanol/air (Koa) model:  5.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5172 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.114E+004
      Log Koc:  4.047 

 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 = 1.676 (BCF = 47.38)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.692E+013  hours   (3.205E+012 days)
    Half-Life from Model Lake : 8.392E+014  hours   (3.496E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.000101        2.17         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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