ChemSpider 2D Image | 5-(2,4-Dichlorophenyl)-2-(isobutylsulfanyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione | C23H25Cl2N3O2S

5-(2,4-Dichlorophenyl)-2-(isobutylsulfanyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione

  • Molecular FormulaC23H25Cl2N3O2S
  • Average mass478.435 Da
  • Monoisotopic mass477.104462 Da
  • ChemSpider ID11961813

More details:

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

5-(2,4-Dichlorophényl)-2-(isobutylsulfanyl)-8,8-diméthyl-5,8,9,10-tétrahydropyrimido[4,5-b]quinoléine-4,6(1H,7H)-dione [French] [ACD/IUPAC Name]
5-(2,4-Dichlorophenyl)-2-(isobutylsulfanyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione [ACD/IUPAC Name]
5-(2,4-Dichlorophenyl)-2-(isobutylsulfanyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione
5-(2,4-Dichlorphenyl)-2-(isobutylsulfanyl)-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(3H,7H)-dione, 5-(2,4-dichlorophenyl)-5,8,9,10-tetrahydro-8,8-dimethyl-2-[(2-methylpropyl)thio]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 126.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5830.57
ACD/KOC (pH 5.5): 17198.43
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5778.18
ACD/KOC (pH 7.4): 17043.89
Polar Surface Area: 96 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 332.2±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-017  (Modified Grain method)
    Subcooled liquid VP: 9.12E-014 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):  0.01373
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090701 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       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]:  2.613E-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)         :   0.2427
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3650  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7880  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3321
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3283
 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):  1.22E-011 Pa (9.12E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E+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 = 152.3537 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  8.514E+005
      Log Koc:  5.930 

 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 = 3.678 (BCF = 4760)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:   4.9E+011  hours   (2.042E+010 days)
    Half-Life from Model Lake : 5.346E+012  hours   (2.227E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.00602         1.16         1000       
   Water     2.17            4.32e+003    1000       
   Soil      55.4            8.64e+003    1000       
   Sediment  42.4            3.89e+004    0          
     Persistence Time: 8.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement