4-[2-(sec-Butylsulfanyl)-8,8-dimethyl-4,6-dioxo-1,4,5,6,7,8,9,10-octahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile

Molecular FormulaC₂₄H₂₆N₄O₂S
Average mass434.554 Da
Monoisotopic mass434.177643 Da
ChemSpider ID3452872

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Names and Synonyms

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

4-[2-(sec-Butylsulfanyl)-8,8-dimethyl-4,6-dioxo-1,4,5,6,7,8,9,10-octahydropyrimido[4,5-b]chinolin-5-yl]benzonitril [German] [ACD/IUPAC Name]

4-[2-(sec-Butylsulfanyl)-8,8-diméthyl-4,6-dioxo-1,4,5,6,7,8,9,10-octahydropyrimido[4,5-b]quinoléin-5-yl]benzonitrile [French] [ACD/IUPAC Name]

4-[2-(sec-Butylsulfanyl)-8,8-dimethyl-4,6-dioxo-1,4,5,6,7,8,9,10-octahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile [ACD/IUPAC Name]

4-[2-(sec-Butylsulfanyl)-8,8-dimethyl-4,6-dioxo-3,4,5,6,7,8,9,10-octahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile

Benzonitrile, 4-[1,4,5,6,7,8,9,10-octahydro-8,8-dimethyl-2-[(1-methylpropyl)thio]-4,6-dioxopyrimido[4,5-b]quinolin-5-yl]- [ACD/Index Name]

benzonitrile, 4-[3,4,5,6,7,8,9,10-octahydro-8,8-dimethyl-2-[(1-methylpropyl)thio]-4,6-dioxopyrimido[4,5-b]quinolin-5-yl]-

4-(2-butan-2-ylsulfanyl-8,8-dimethyl-4,6-dioxo-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-5-yl)benzonitrile

4-(2-sec-Butylsulfanyl-8,8-dimethyl-4,6-dioxo-3,4,5,6,7,8,9,10-octahydro-pyrimido[4,5-b]quinolin-5-yl)-benzonitrile

4-[2-(butan-2-ylsulfanyl)-8,8-dimethyl-4,6-dioxo-3,4,5,6,7,8,9,10-octahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile

4-[8,8-dimethyl-2-(methylpropylthio)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimidino[4,5-b]quinolin-5-yl]benzenecarbonitrile

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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:	1.3±0.1 g/cm³
Boiling Point:	626.5±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	92.7±3.0 kJ/mol
Flash Point:	332.7±34.3 °C
Index of Refraction:	1.680
Molar Refractivity:	123.3±0.5 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	3.29
ACD/LogD (pH 5.5):	4.07
ACD/BCF (pH 5.5):	730.69
ACD/KOC (pH 5.5):	3879.49
ACD/LogD (pH 7.4):	4.08
ACD/BCF (pH 7.4):	746.55
ACD/KOC (pH 7.4):	3963.74
Polar Surface Area:	120 Å²
Polarizability:	48.9±0.5 10^-24cm³
Surface Tension:	51.4±7.0 dyne/cm
Molar Volume:	326.5±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-016  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  0.2989
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.859E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -19.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4920
   Biowin2 (Non-Linear Model)     :   0.1182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7143  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4811
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2495
 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):  4.83E-011 Pa (3.62E-013 mm Hg)
  Log Koa (Koawin est  ): 23.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E+004 
       Octanol/air (Koa) model:  5.06E+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 =  24.7388 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.188 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    :  3.214E+005
      Log Koc:  5.507 

 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 = 2.488 (BCF = 308)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.433E+017  hours   (3.097E+016 days)
    Half-Life from Model Lake : 8.109E+018  hours   (3.379E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       1.51e-008       10.4         1000       
   Water     3.92            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.42            3.89e+004    0          
     Persistence Time: 8.23e+003 hr

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4-[2-(sec-Butylsulfanyl)-8,8-dimethyl-4,6-dioxo-1,4,5,6,7,8,9,10-octahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile

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