Found 4515 results

Search term: MF = 'C_{24}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | 1-Benzyl-8,8-dimethyl-5-(2-thienyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione | C24H23N3O3S

1-Benzyl-8,8-dimethyl-5-(2-thienyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione

  • Molecular FormulaC24H23N3O3S
  • Average mass433.523 Da
  • Monoisotopic mass433.146027 Da
  • ChemSpider ID2210037

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1-Benzyl-8,8-dimethyl-5-(2-thienyl)-5,8,9,10-tetrahydropyrimido[4,5-b]chinolin-2,4,6(1H,3H,7H)-trion [German] [ACD/IUPAC Name]
1-Benzyl-8,8-diméthyl-5-(2-thiényl)-5,8,9,10-tétrahydropyrimido[4,5-b]quinoléine-2,4,6(1H,3H,7H)-trione [French] [ACD/IUPAC Name]
1-Benzyl-8,8-dimethyl-5-(2-thienyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione [ACD/IUPAC Name]
Pyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione, 5,8,9,10-tetrahydro-8,8-dimethyl-1-(phenylmethyl)-5-(2-thienyl)- [ACD/Index Name]
1-benzyl-2-hydroxy-8,8-dimethyl-5-(2-thienyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione
1-benzyl-8,8-dimethyl-5-(thiophen-2-yl)-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-2,4,6-trione
1-benzyl-8,8-dimethyl-5-(thiophen-2-yl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
1-benzyl-8,8-dimethyl-5-(thiophen-2-yl)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,5H)-trione
1-benzyl-8,8-dimethyl-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
496028-59-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41649129 [DBID]

    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: 1.688
    Molar Refractivity: 118.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 230.96
    ACD/KOC (pH 5.5): 1709.06
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 227.79
    ACD/KOC (pH 7.4): 1685.67
    Polar Surface Area: 107 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 66.1±5.0 dyne/cm
    Molar Volume: 311.3±5.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-017  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  1.592
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16329 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       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]:  1.211E-017 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)         :   0.7006
   Biowin2 (Non-Linear Model)     :   0.1373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9781  (months      )
   Biowin4 (Primary Survey Model) :   3.0262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3184
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7459
 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):  7.92E-012 Pa (5.94E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E+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 = 173.8291 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 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    :  9.174E+004
      Log Koc:  4.963 

 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 = 2.073 (BCF = 118.2)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.007E+014  hours   (4.194E+012 days)
    Half-Life from Model Lake : 1.098E+015  hours   (4.575E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.00199         1.01         1000       
   Water     9.38            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.04            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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