ChemSpider 2D Image | 5-phenyl-4-piperidinothieno[2,3-d]pyrimidine | C17H17N3S

5-phenyl-4-piperidinothieno[2,3-d]pyrimidine

  • Molecular FormulaC17H17N3S
  • Average mass295.402 Da
  • Monoisotopic mass295.114319 Da
  • ChemSpider ID604572

More details:






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

5-Phenyl-4-(1-piperidinyl)thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
5-Phenyl-4-(1-piperidinyl)thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
5-Phényl-4-(1-pipéridinyl)thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
5-phenyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine
5-phenyl-4-piperidinothieno[2,3-d]pyrimidine
Thieno[2,3-d]pyrimidine, 5-phenyl-4-(1-piperidinyl)- [ACD/Index Name]
182198-63-6 [RN]
5-phenyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine
5-Phenyl-4-piperidin-1-yl-thieno[2,3-d]pyrimidine
5-phenyl-4-piperidylthiopheno[2,3-d]pyrimidine
More...

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

AE-848/37296011 [DBID]
ZINC00066565 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 496.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 253.9±28.7 °C
Index of Refraction: 1.665
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 410.03
ACD/KOC (pH 5.5): 2332.81
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 582.39
ACD/KOC (pH 7.4): 3313.42
Polar Surface Area: 57 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 237.0±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-009  (Modified Grain method)
    Subcooled liquid VP: 4.3E-007 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):  0.4304
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.188E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -8.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5297
   Biowin2 (Non-Linear Model)     :   0.1666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0954
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2887
 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):  5.73E-005 Pa (4.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0523 
       Octanol/air (Koa) model:  5.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.654 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.9946 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.062E+004
      Log Koc:  4.957 

 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 = 3.341 (BCF = 2193)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.16E+006  hours   (2.15E+005 days)
    Half-Life from Model Lake :  5.63E+007  hours   (2.346E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00347         1.12         1000       
   Water     7.11            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  27.6            8.1e+003     0          
     Persistence Time: 2.34e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement