ChemSpider 2D Image | 4-Chloro-2-[(4-methyl-1-piperidinyl)methyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine | C16H20ClN3S

4-Chloro-2-[(4-methyl-1-piperidinyl)methyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine

  • Molecular FormulaC16H20ClN3S
  • Average mass321.868 Da
  • Monoisotopic mass321.106659 Da
  • ChemSpider ID1909411

More details:

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

12-Chloro-10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene
4-Chlor-2-[(4-methyl-1-piperidinyl)methyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-Chloro-2-[(4-methyl-1-piperidinyl)methyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-Chloro-2-[(4-méthyl-1-pipéridinyl)méthyl]-6,7-dihydro-5H-cyclopenta[4,5]thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
4-chloro-2-[(4-methylpiperidin-1-yl)methyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine
5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine, 4-chloro-6,7-dihydro-2-[(4-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
793727-91-0 [RN]
12-chloro-10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9,11-tetraene
MFCD06364995 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 394.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.5±27.9 °C
Index of Refraction: 1.649
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 436.72
ACD/KOC (pH 5.5): 1798.82
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1754.09
ACD/KOC (pH 7.4): 7224.97
Polar Surface Area: 57 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 246.9±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  22.7
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.784E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -6.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3160
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8768  (months      )
   Biowin4 (Primary Survey Model) :   2.7930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3797
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5321
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.0264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.9720 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.143E+004
      Log Koc:  4.711 

 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 = 2.557 (BCF = 360.7)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.714E+005  hours   (1.131E+004 days)
    Half-Life from Model Lake : 2.961E+006  hours   (1.234E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.0175          1.46         1000       
   Water     10.2            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  5.35            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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