ChemSpider 2D Image | 4-[4-(2-Methoxyphenyl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine | C20H22N4OS

4-[4-(2-Methoxyphenyl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine

  • Molecular FormulaC20H22N4OS
  • Average mass366.480 Da
  • Monoisotopic mass366.151428 Da
  • ChemSpider ID1003089

More details:

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

4-[4-(2-Methoxyphenyl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine
5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine, 6,7-dihydro-4-[4-(2-methoxyphenyl)-1-piperazinyl]-
1-[4-(2-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidine
2-methoxy-1-(4-(5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-4-yl)piperazinyl)benzene
315679-86-8 [RN]
4-[4-(2-methoxyphenyl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine

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

AF-399/14944022 [DBID]
CDS1_001823 [DBID]
ChemDiv1_008223 [DBID]
DivK1c_002863 [DBID]
EU-0042512 [DBID]
ZINC00948415 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 576.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.6±30.1 °C
Index of Refraction: 1.679
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 98.88
ACD/KOC (pH 5.5): 546.34
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 620.51
ACD/KOC (pH 7.4): 3428.59
Polar Surface Area: 70 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 280.1±3.0 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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-010  (Modified Grain method)
    Subcooled liquid VP: 2.17E-008 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):  0.1217
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.281E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -11.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4038
   Biowin2 (Non-Linear Model)     :   0.0377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6719  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6830  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3238
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5360
 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-006 Pa (2.17E-008 mm Hg)
  Log Koa (Koawin est  ): 16.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  2.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.7115 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.662 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.739E+004
      Log Koc:  4.573 

 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 = 3.454 (BCF = 2842)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.588E+010  hours   (6.615E+008 days)
    Half-Life from Model Lake : 1.732E+011  hours   (7.216E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       5.27e-006       0.689        1000       
   Water     2.18            4.32e+003    1000       
   Soil      73.6            8.64e+003    1000       
   Sediment  24.2            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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