2-[(4-Nitrobenzyl)sulfanyl]-5-(4-pyridinyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione

Molecular FormulaC₂₃H₁₉N₅O₄S
Average mass461.493 Da
Monoisotopic mass461.115784 Da
ChemSpider ID3403806

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Names and Synonyms

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

2-[(4-Nitrobenzyl)sulfanyl]-5-(4-pyridinyl)-5,8,9,10-tetrahydropyrimido[4,5-b]chinolin-4,6(1H,7H)-dion [German] [ACD/IUPAC Name]

2-[(4-Nitrobenzyl)sulfanyl]-5-(4-pyridinyl)-5,8,9,10-tétrahydropyrimido[4,5-b]quinoléine-4,6(1H,7H)-dione [French] [ACD/IUPAC Name]

2-[(4-Nitrobenzyl)sulfanyl]-5-(4-pyridinyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione [ACD/IUPAC Name]

2-[(4-nitrobenzyl)sulfanyl]-5-(pyridin-4-yl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione

Pyrimido[4,5-b]quinoline-4,6(1H,7H)-dione, 5,8,9,10-tetrahydro-2-[[(4-nitrophenyl)methyl]thio]-5-(4-pyridinyl)- [ACD/Index Name]

pyrimido[4,5-b]quinoline-4,6(3H,7H)-dione, 5,8,9,10-tetrahydro-2-[[(4-nitrophenyl)methyl]thio]-5-(4-pyridinyl)-

2-((4-nitrobenzyl)thio)-5-(pyridin-4-yl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3h,7h)-dione

2-((4-nitrobenzyl)thio)-5-(pyridin-4-yl)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,5H)-dione

2-(4-Nitro-benzylsulfanyl)-5-pyridin-4-yl-5,8,9,10-tetrahydro-3H,7H-pyrimido[4,5-b]quinoline-4,6-dione

2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

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Experimental data
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:	1.6±0.1 g/cm³
Boiling Point:	719.7±70.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization:	105.2±3.0 kJ/mol
Flash Point:	389.1±35.7 °C
Index of Refraction:	1.782
Molar Refractivity:	123.2±0.5 cm³
#H bond acceptors:	9
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	1.42
ACD/LogD (pH 5.5):	2.68
ACD/BCF (pH 5.5):	60.45
ACD/KOC (pH 5.5):	613.13
ACD/LogD (pH 7.4):	2.78
ACD/BCF (pH 7.4):	76.33
ACD/KOC (pH 7.4):	774.18
Polar Surface Area:	155 Å²
Polarizability:	48.8±0.5 10^-24cm³
Surface Tension:	71.9±7.0 dyne/cm
Molar Volume:	293.2±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-018  (Modified Grain method)
    Subcooled liquid VP: 5.47E-015 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):  273.1
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1928.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.069E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -21.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2836
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7227  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6714
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1637
 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):  7.29E-013 Pa (5.47E-015 mm Hg)
  Log Koa (Koawin est  ): 22.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+006 
       Octanol/air (Koa) model:  2.36E+010 
   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 = 243.8994 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 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    :  3.816E+006
      Log Koc:  6.582 

 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 = 0.719 (BCF = 5.239)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.146E+019  hours   (2.978E+018 days)
    Half-Life from Model Lake : 7.796E+020  hours   (3.248E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       4.17e-008       0.583        1000       
   Water     27.9            4.32e+003    1000       
   Soil      72              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.62e+003 hr

Click to predict properties on the Chemicalize site

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2-[(4-Nitrobenzyl)sulfanyl]-5-(4-pyridinyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione

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