Found 1348 results

Search term: MF = 'C_{18}H_{19}ClN_{4}O_{2}S'
ChemSpider 2D Image | 3-(3-Chlorophenyl)-2-[(2-hydroxyethyl)amino]-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one | C18H19ClN4O2S

3-(3-Chlorophenyl)-2-[(2-hydroxyethyl)amino]-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC18H19ClN4O2S
  • Average mass390.887 Da
  • Monoisotopic mass390.091736 Da
  • ChemSpider ID1516576

More details:

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

3-(3-Chlorophenyl)-2-[(2-hydroxyethyl)amino]-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-(3-Chlorophényl)-2-[(2-hydroxyéthyl)amino]-7-méthyl-5,6,7,8-tétrahydropyrido[4',3':4,5]thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
3-(3-Chlorphenyl)-2-[(2-hydroxyethyl)amino]-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
Pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one, 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2-[(2-hydroxyethyl)amino]-7-methyl- [ACD/Index Name]
3-(3-Chloro-phenyl)-2-(2-hydroxy-ethylamino)-7-methyl-5,6,7,8-tetrahydro-3H-9-thia-1,3,7-triaza-fluoren-4-one
3-(3-chlorophenyl)-2-(2-hydroxyethylamino)-7-methyl-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one
843635-72-3 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 614.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 325.5±34.3 °C
    Index of Refraction: 1.737
    Molar Refractivity: 103.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.57
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 14.59
    ACD/KOC (pH 7.4): 188.59
    Polar Surface Area: 96 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 61.9±7.0 dyne/cm
    Molar Volume: 256.8±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-015  (Modified Grain method)
    Subcooled liquid VP: 1.77E-012 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):  220.6
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1625e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -16.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5427
   Biowin2 (Non-Linear Model)     :   0.0487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9797  (months      )
   Biowin4 (Primary Survey Model) :   3.1653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0504
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8455
 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):  2.36E-010 Pa (1.77E-012 mm Hg)
  Log Koa (Koawin est  ): 18.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+004 
       Octanol/air (Koa) model:  4.83E+005 
   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 = 249.5633 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  1060
      Log Koc:  3.025 

 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 = -0.269 (BCF = 0.5382)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.71E+015  hours   (1.546E+014 days)
    Half-Life from Model Lake : 4.047E+016  hours   (1.686E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.42e-006       0.451        1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

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