ChemSpider 2D Image | Thieno[2,3-d]pyrimidin-4-amine, N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methoxyphenyl)- | C23H23N3O3S

Thieno[2,3-d]pyrimidin-4-amine, N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methoxyphenyl)-

  • Molecular FormulaC23H23N3O3S
  • Average mass421.512 Da
  • Monoisotopic mass421.146027 Da
  • ChemSpider ID1003112

More details:

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

Thieno[2,3-d]pyrimidin-4-amine, N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methoxyphenyl)-
[2-(3,4-Dimethoxy-phenyl)-ethyl]-[5-(4-methoxy-phenyl)-thieno[2,3-d]pyrimidin-4-yl]-amine
[2-(3,4-dimethoxyphenyl)ethyl][5-(4-methoxyphenyl)thiopheno[3,2-e]pyrimidin-4-yl]amine
315683-91-1 [RN]
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine

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

ZINC00948444 [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: 639.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 340.4±31.5 °C
    Index of Refraction: 1.653
    Molar Refractivity: 122.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3481.04
    ACD/KOC (pH 5.5): 10382.87
    ACD/LogD (pH 7.4): 5.24
    ACD/BCF (pH 7.4): 5635.02
    ACD/KOC (pH 7.4): 16807.51
    Polar Surface Area: 94 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 333.4±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 3.89E-010 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):  0.07178
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -14.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7635
   Biowin2 (Non-Linear Model)     :   0.9197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8835  (months      )
   Biowin4 (Primary Survey Model) :   3.2940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0450
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1011
 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):  5.19E-008 Pa (3.89E-010 mm Hg)
  Log Koa (Koawin est  ): 19.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.8 
       Octanol/air (Koa) model:  5.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.9052 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.912 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.2E+006
      Log Koc:  6.079 

 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 = 3.354 (BCF = 2259)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.864E+012  hours   (2.443E+011 days)
    Half-Life from Model Lake : 6.397E+013  hours   (2.665E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       2.73e-006       0.93         1000       
   Water     5.07            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  26.9            1.3e+004     0          
     Persistence Time: 3.87e+003 hr

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