ChemSpider 2D Image | pyrimido[4,5-b]quinoline-4,6(3H,7H)-dione, 2-(butylthio)-5-(2,3-dichlorophenyl)-5,8,9,10-tetrahydro-8,8-dimethyl- | C23H25Cl2N3O2S

pyrimido[4,5-b]quinoline-4,6(3H,7H)-dione, 2-(butylthio)-5-(2,3-dichlorophenyl)-5,8,9,10-tetrahydro-8,8-dimethyl-

  • Molecular FormulaC23H25Cl2N3O2S
  • Average mass478.435 Da
  • Monoisotopic mass477.104462 Da
  • ChemSpider ID3889417

More details:

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

2-(Butylsulfanyl)-5-(2,3-dichlorophényl)-8,8-diméthyl-5,8,9,10-tétrahydropyrimido[4,5-b]quinoléine-4,6(1H,7H)-dione [French] [ACD/IUPAC Name]
2-(Butylsulfanyl)-5-(2,3-dichlorophenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione [ACD/IUPAC Name]
2-(Butylsulfanyl)-5-(2,3-dichlorophenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione
2-(Butylsulfanyl)-5-(2,3-dichlorphenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]chinolin-4,6(1H,7H)-dion [German] [ACD/IUPAC Name]
Pyrimido[4,5-b]quinoline-4,6(1H,7H)-dione, 2-(butylthio)-5-(2,3-dichlorophenyl)-5,8,9,10-tetrahydro-8,8-dimethyl- [ACD/Index Name]
pyrimido[4,5-b]quinoline-4,6(3H,7H)-dione, 2-(butylthio)-5-(2,3-dichlorophenyl)-5,8,9,10-tetrahydro-8,8-dimethyl-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 609.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.6±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 126.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8688.70
ACD/KOC (pH 5.5): 22863.05
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8825.97
ACD/KOC (pH 7.4): 23224.27
Polar Surface Area: 96 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 333.1±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-016  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.04014
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96854 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.588E-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)         :   0.2948
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7420  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2764
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6035
 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):  2.89E-011 Pa (2.17E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+005 
       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 = 217.8851 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 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    :  5.043E+006
      Log Koc:  6.703 

 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 = 3.257 (BCF = 1809)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.949E+011  hours   (2.062E+010 days)
    Half-Life from Model Lake : 5.399E+012  hours   (2.249E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.00546         0.863        1000       
   Water     3.71            4.32e+003    1000       
   Soil      71.8            8.64e+003    1000       
   Sediment  24.5            3.89e+004    0          
     Persistence Time: 6.48e+003 hr

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