ChemSpider 2D Image | 8-(3-Chlorophenyl)-9-[(3-hydroxypropyl)amino]-4-isobutyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7(8H)-one | C25H27ClN4O2S

8-(3-Chlorophenyl)-9-[(3-hydroxypropyl)amino]-4-isobutyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7(8H)-one

  • Molecular FormulaC25H27ClN4O2S
  • Average mass483.026 Da
  • Monoisotopic mass482.154327 Da
  • ChemSpider ID4071481

More details:

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

1H-Cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7(8H)-one, 8-(3-chlorophenyl)-2,3-dihydro-9-[(3-hydroxypropyl)amino]-4-(2-methylpropyl)- [ACD/Index Name]
8-(3-Chlorophenyl)-9-[(3-hydroxypropyl)amino]-4-isobutyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7(8H)-one [ACD/IUPAC Name]
8-(3-Chlorophényl)-9-[(3-hydroxypropyl)amino]-4-isobutyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
8-(3-Chlorphenyl)-9-[(3-hydroxypropyl)amino]-4-isobutyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
8-(3-chlorophenyl)-9-((3-hydroxypropyl)imino)-4-isobutyl-2,3,9,10-tetrahydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7(8H)-one
8-(3-chlorophenyl)-9-[(3-hydroxypropyl)amino]-4-(2-methylpropyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7(8H)-one
896821-60-6 [RN]
AC1NKG56
AGN-PC-0LIXDM
AKOS005506016
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 671.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±3.0 kJ/mol
    Flash Point: 359.6±34.3 °C
    Index of Refraction: 1.721
    Molar Refractivity: 131.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 93.93
    ACD/KOC (pH 5.5): 296.72
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 2700.51
    ACD/KOC (pH 7.4): 8531.20
    Polar Surface Area: 106 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 333.6±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-019  (Modified Grain method)
    Subcooled liquid VP: 7.72E-016 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):  0.01584
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.258E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -18.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8681
   Biowin2 (Non-Linear Model)     :   0.4193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8063  (months      )
   Biowin4 (Primary Survey Model) :   3.1148  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4470
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1154
 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):  1.03E-013 Pa (7.72E-016 mm Hg)
  Log Koa (Koawin est  ): 24.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+007 
       Octanol/air (Koa) model:  8.81E+011 
   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 = 175.6344 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 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    :  1.769E+005
      Log Koc:  5.248 

 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 = 2.945 (BCF = 881.3)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.968E+017  hours   (2.07E+016 days)
    Half-Life from Model Lake :  5.42E+018  hours   (2.258E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       1.98e-005       1.46         1000       
   Water     3.73            1.44e+003    1000       
   Soil      59.1            2.88e+003    1000       
   Sediment  37.1            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement