ChemSpider 2D Image | (6S)-6-(4-Ethylphenyl)-2,9,9-trimethyl-6,9,10,11-tetrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]quinoline-5,7(1H,8H)-dione | C23H25N5O2

(6S)-6-(4-Ethylphenyl)-2,9,9-trimethyl-6,9,10,11-tetrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]quinoline-5,7(1H,8H)-dione

  • Molecular FormulaC23H25N5O2
  • Average mass403.477 Da
  • Monoisotopic mass403.200836 Da
  • ChemSpider ID5555891

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S)-6-(4-Ethylphenyl)-2,9,9-trimethyl-6,9,10,11-tetrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]chinolin-5,7(1H,8H)-dion [German] [ACD/IUPAC Name]
(6S)-6-(4-Éthylphényl)-2,9,9-triméthyl-6,9,10,11-tétrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]quinoléine-5,7(1H,8H)-dione [French] [ACD/IUPAC Name]
(6S)-6-(4-Ethylphenyl)-2,9,9-trimethyl-6,9,10,11-tetrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]quinoline-5,7(1H,8H)-dione [ACD/IUPAC Name]
[1,2,4]Triazolo[5',1':2,3]pyrimido[4,5-b]quinoline-5,7(1H,8H)-dione, 6-(4-ethylphenyl)-6,9,10,11-tetrahydro-2,9,9-trimethyl-, (6S)- [ACD/Index Name]

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

ZINC04386164 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 571.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.3±32.9 °C
Index of Refraction: 1.724
Molar Refractivity: 113.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 36.96
ACD/KOC (pH 5.5): 448.27
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.77
ACD/KOC (pH 7.4): 494.44
Polar Surface Area: 86 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 286.1±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-015  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  0.3936
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.490E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -17.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4882
   Biowin2 (Non-Linear Model)     :   0.0235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9254  (months      )
   Biowin4 (Primary Survey Model) :   2.9543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7300
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9536
 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):  4.01E-010 Pa (3.01E-012 mm Hg)
  Log Koa (Koawin est  ): 22.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+003 
       Octanol/air (Koa) model:  8.39E+009 
   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 =  70.7404 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.814 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    :  7.356E+005
      Log Koc:  5.867 

 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 = 1.954 (BCF = 90.04)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.736E+016  hours   (1.973E+015 days)
    Half-Life from Model Lake : 5.167E+017  hours   (2.153E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       6.58e-008       3.63         1000       
   Water     7.59            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.22            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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