ChemSpider 2D Image | 5-(4-Methylphenyl)-4-(1-pyrrolidinyl)thieno[2,3-d]pyrimidine | C17H17N3S

5-(4-Methylphenyl)-4-(1-pyrrolidinyl)thieno[2,3-d]pyrimidine

  • Molecular FormulaC17H17N3S
  • Average mass295.402 Da
  • Monoisotopic mass295.114319 Da
  • ChemSpider ID604587

More details:






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

5-(4-Methylphenyl)-4-(1-pyrrolidinyl)thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
5-(4-Methylphenyl)-4-(1-pyrrolidinyl)thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
5-(4-Méthylphényl)-4-(1-pyrrolidinyl)thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
5-(4-Methylphenyl)-4-(pyrrolidin-1-yl)thieno[2,3-d]pyrimidine
Thieno[2,3-d]pyrimidine, 5-(4-methylphenyl)-4-(1-pyrrolidinyl)- [ACD/Index Name]
342595-74-8 [RN]
5-(4-methylphenyl)-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
5-(4-methylphenyl)-4-pyrrolidinylthiopheno[2,3-d]pyrimidine
AC1LEX4X
AGN-PC-0JV1FW
More...

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

AE-848/37296025 [DBID]
ZINC00066595 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 492.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.7±28.7 °C
Index of Refraction: 1.673
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 527.30
ACD/KOC (pH 5.5): 3064.72
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 542.96
ACD/KOC (pH 7.4): 3155.73
Polar Surface Area: 57 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 235.6±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-009  (Modified Grain method)
    Subcooled liquid VP: 4.57E-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):  0.3854
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.643E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4563
   Biowin2 (Non-Linear Model)     :   0.0556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2167  (months      )
   Biowin4 (Primary Survey Model) :   3.0650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0818
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6632
 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):  6.09E-005 Pa (4.57E-007 mm Hg)
  Log Koa (Koawin est  ): 13.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0492 
       Octanol/air (Koa) model:  7.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.64 
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.7727 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.958E+004
      Log Koc:  4.901 

 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 = 3.384 (BCF = 2423)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.212E+006  hours   (2.588E+005 days)
    Half-Life from Model Lake : 6.776E+007  hours   (2.823E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00177         1.17         1000       
   Water     5.06            1.44e+003    1000       
   Soil      65.8            2.88e+003    1000       
   Sediment  29.2            1.3e+004     0          
     Persistence Time: 3.77e+003 hr




                    

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