ChemSpider 2D Image | Ceratamine A | C17H16Br2N4O2

Ceratamine A

  • Molecular FormulaC17H16Br2N4O2
  • Average mass468.142 Da
  • Monoisotopic mass465.963989 Da
  • ChemSpider ID9662999

More details:

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

4-(3,5-Dibrom-4-methoxybenzyl)-6-methyl-2-(methylamino)imidazo[4,5-d]azepin-5(6H)-on [German] [ACD/IUPAC Name]
4-(3,5-Dibromo-4-methoxybenzyl)-6-methyl-2-(methylamino)imidazo[4,5-d]azepin-5(6H)-one [ACD/IUPAC Name]
4-(3,5-Dibromo-4-méthoxybenzyl)-6-méthyl-2-(méthylamino)imidazo[4,5-d]azépin-5(6H)-one [French] [ACD/IUPAC Name]
Ceratamine A
Imidazo[4,5-d]azepin-5(6H)-one, 4-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methyl-2-(methylamino)- [ACD/Index Name]
4-[(3,5-Dibromo-4-methoxyphenyl)methyl]-6-methyl-2-(methylamino)imidazo[4,5-d]azepin-5(6H)-one
4-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methyl-2-(methylamino)imidazo[4,5-d]azepin-5-one
634151-15-8 [RN]
  • Miscellaneous

    • Chemical Class:

      An organic heterobicyclic compound, which is imidazo[4,5-<ital>d</ital>]azepin-5(6<element>H</element>)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4, a methyl group at position 6 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge <ital>Pseudoceratina</ital>. ChEBI CHEBI:65608
      An organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4, a methyl group at position 6 and a methylamino group at po sition 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. ChEBI CHEBI:65608

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

Density: 1.7±0.1 g/cm3
Boiling Point: 543.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.4±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 103.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.03
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 2.65
ACD/KOC (pH 7.4): 28.43
Polar Surface Area: 66 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 271.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-011  (Modified Grain method)
    Subcooled liquid VP: 3.34E-009 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):  0.7137
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.838E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -14.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7007
   Biowin2 (Non-Linear Model)     :   0.1857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7054  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0793  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0508
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2522
 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):  4.45E-007 Pa (3.34E-009 mm Hg)
  Log Koa (Koawin est  ): 18.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74 
       Octanol/air (Koa) model:  1.03E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.1868 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.048E+005
      Log Koc:  5.021 

 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 = 2.190 (BCF = 154.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.862E+013  hours   (1.609E+012 days)
    Half-Life from Model Lake : 4.213E+014  hours   (1.756E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       2.29e-008       1.68         1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.89e+003 hr

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