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

Molecular FormulaC₂₃H₂₉N₃O₂S₂
Average mass443.625 Da
Monoisotopic mass443.170105 Da
ChemSpider ID3889359

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Names and Synonyms

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

8,8-Dimethyl-2-[(3-methylbutyl)sulfanyl]-5-(5-methyl-2-thienyl)-5,8,9,10-tetrahydropyrimido[4,5-b]chinolin-4,6(1H,7H)-dion [German] [ACD/IUPAC Name]

8,8-Diméthyl-2-[(3-méthylbutyl)sulfanyl]-5-(5-méthyl-2-thiényl)-5,8,9,10-tétrahydropyrimido[4,5-b]quinoléine-4,6(1H,7H)-dione [French] [ACD/IUPAC Name]

8,8-Dimethyl-2-[(3-methylbutyl)sulfanyl]-5-(5-methyl-2-thienyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione [ACD/IUPAC Name]

8,8-Dimethyl-2-[(3-methylbutyl)sulfanyl]-5-(5-methyl-2-thienyl)-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-8,8-dimethyl-2-[(3-methylbutyl)thio]-5-(5-methyl-2-thienyl)- [ACD/Index Name]

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

2-(isopentylthio)-8,8-dimethyl-5-(5-methylthiophen-2-yl)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,5H)-dione

631855-00-0 [RN]

8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylthiophen-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione

8,8-Dimethyl-2-(3-methyl-butylsulfanyl)-5-(5-methyl-thiophen-2-yl)-5,8,9,10-tetrahydro-3H,7H-pyrimido[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:	1.4±0.1 g/cm³
Boiling Point:	599.4±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization:	89.2±3.0 kJ/mol
Flash Point:	316.3±32.9 °C
Index of Refraction:	1.685
Molar Refractivity:	124.4±0.5 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	4.52
ACD/LogD (pH 5.5):	4.89
ACD/BCF (pH 5.5):	3036.50
ACD/KOC (pH 5.5):	10758.93
ACD/LogD (pH 7.4):	4.90
ACD/BCF (pH 7.4):	3098.05
ACD/KOC (pH 7.4):	10977.02
Polar Surface Area:	124 Å²
Polarizability:	49.3±0.5 10^-24cm³
Surface Tension:	50.0±7.0 dyne/cm
Molar Volume:	327.3±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-016  (Modified Grain method)
    Subcooled liquid VP: 5.62E-013 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):  0.1797
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.709E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6224
   Biowin2 (Non-Linear Model)     :   0.0391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8590  (months      )
   Biowin4 (Primary Survey Model) :   2.9383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2516
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0289
 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):  7.49E-011 Pa (5.62E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.4143 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 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    :  2.505E+006
      Log Koc:  6.399 

 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 = 2.869 (BCF = 740.4)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.217E+011  hours   (3.007E+010 days)
    Half-Life from Model Lake : 7.873E+012  hours   (3.281E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.0108          0.783        1000       
   Water     9.47            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  12.9            1.3e+004     0          
     Persistence Time: 2.31e+003 hr

Click to predict properties on the Chemicalize site

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

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