11-(4-Chloro-6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,7]trideca-2,4-dien-6-one

Molecular FormulaC₂₄H₂₇ClN₆O₃
Average mass482.963 Da
Monoisotopic mass482.183319 Da
ChemSpider ID2816469

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Names and Synonyms
Database ID(s)

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

1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 3-[4-chloro-6-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-1,2,3,4,5,6-hexahydro- [ACD/Index Name]

11-(4-Chlor-6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,7]trideca-2,4-dien-6-on [German] [ACD/IUPAC Name]

11-(4-Chloro-6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,7]trideca-2,4-dien-6-one [ACD/IUPAC Name]

11-(4-Chloro-6-{[2-(3,4-diméthoxyphényl)éthyl]amino}-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,7]tridéca-2,4-dién-6-one [French] [ACD/IUPAC Name]

11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one

11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one

3-(4-chloro-6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,3,5-triazin-2-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

3-{4-Chloro-6-[2-(3,4-dimethoxy-phenyl)-ethylamino]-[1,3,5]triazin-2-yl}-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one

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

A3266/0138889 [DBID]

TimTec1_006109 [DBID]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	754.3±70.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization:	109.9±3.0 kJ/mol
Flash Point:	410.0±35.7 °C
Index of Refraction:	1.666
Molar Refractivity:	127.6±0.4 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	3.82
ACD/LogD (pH 5.5):	3.39
ACD/BCF (pH 5.5):	213.60
ACD/KOC (pH 5.5):	1540.14
ACD/LogD (pH 7.4):	3.47
ACD/BCF (pH 7.4):	253.80
ACD/KOC (pH 7.4):	1830.00
Polar Surface Area:	93 Å²
Polarizability:	50.6±0.5 10^-24cm³
Surface Tension:	73.0±5.0 dyne/cm
Molar Volume:	343.0±5.0 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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-014  (Modified Grain method)
    Subcooled liquid VP: 1.52E-011 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):  0.1129
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0092775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -15.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4344
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0444  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8228  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1856
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3719
 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):  2.03E-009 Pa (1.52E-011 mm Hg)
  Log Koa (Koawin est  ): 20.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+003 
       Octanol/air (Koa) model:  6.44E+007 
   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 = 139.7670 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   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    :  1.469E+005
      Log Koc:  5.167 

 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 = 2.507 (BCF = 321.1)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.635E+014  hours   (1.514E+013 days)
    Half-Life from Model Lake : 3.965E+015  hours   (1.652E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       6.18e-007       1.36         1000       
   Water     3.49            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  6.44            3.89e+004    0          
     Persistence Time: 8.68e+003 hr

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11-(4-Chloro-6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,7]trideca-2,4-dien-6-one

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11-(4-Chloro-6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

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11-(4-Chloro-6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,7]trideca-2,4-dien-6-one