ChemSpider 2D Image | 2-(1-Piperidinylmethyl)-N-[2-(2-pyridinyl)ethyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine | C22H27N5S

2-(1-Piperidinylmethyl)-N-[2-(2-pyridinyl)ethyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC22H27N5S
  • Average mass393.548 Da
  • Monoisotopic mass393.198730 Da
  • ChemSpider ID3981392

More details:

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

2-(1-Piperidinylmethyl)-N-[2-(2-pyridinyl)ethyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
2-(1-Piperidinylmethyl)-N-[2-(2-pyridinyl)ethyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
2-(1-Pipéridinylméthyl)-N-[2-(2-pyridinyl)éthyl]-6,7-dihydro-5H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine, 6,7-dihydro-2-(1-piperidinylmethyl)-N-[2-(2-pyridinyl)ethyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.695
Molar Refractivity: 117.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 51.01
ACD/KOC (pH 5.5): 199.76
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1611.55
ACD/KOC (pH 7.4): 6310.26
Polar Surface Area: 82 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 71.0±3.0 dyne/cm
Molar Volume: 304.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-009 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):  52.41
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -15.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1306
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5010  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6592  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7568
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3240
 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):  3.44E-007 Pa (2.58E-009 mm Hg)
  Log Koa (Koawin est  ): 20.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72 
       Octanol/air (Koa) model:  5.85E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.4205 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.415 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.42E+006
      Log Koc:  6.534 

 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 = 3.010 (BCF = 1023)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.713E+014  hours   (7.138E+012 days)
    Half-Life from Model Lake : 1.869E+015  hours   (7.787E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       5.39e-009       0.814        1000       
   Water     3.18            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  10.3            3.89e+004    0          
     Persistence Time: 9.07e+003 hr

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