ChemSpider 2D Image | 6-{4-[2-(Dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine | C26H29N5OS2

6-{4-[2-(Dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC26H29N5OS2
  • Average mass491.671 Da
  • Monoisotopic mass491.181366 Da
  • ChemSpider ID9751583

More details:






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

6-{4-[2-(Dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
6-{4-[2-(Dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
6-{4-[2-(Diméthylamino)éthoxy]phényl}-N-(1,3-dithiolan-2-ylméthyl)-5-phényl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl- [ACD/Index Name]
10.1016/j.bmcl.2012.08.020
T77

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

Density: 1.3±0.1 g/cm3
Boiling Point: 705.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 380.6±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 146.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 1.89
ACD/KOC (pH 5.5): 6.86
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 144.91
ACD/KOC (pH 7.4): 526.21
Polar Surface Area: 117 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 382.8±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-016  (Modified Grain method)
    Subcooled liquid VP: 4.88E-013 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):  0.2879
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.932E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -21.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3345
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6868  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8240  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5147
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3564
 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):  6.51E-011 Pa (4.88E-013 mm Hg)
  Log Koa (Koawin est  ): 26.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E+004 
       Octanol/air (Koa) model:  1.75E+014 
   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 = 443.1556 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.378 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.46E+007
      Log Koc:  7.391 

 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 = 3.319 (BCF = 2083)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.278E+020  hours   (9.49E+018 days)
    Half-Life from Model Lake : 2.485E+021  hours   (1.035E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       3.14e-011       0.579        1000       
   Water     2.51            4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  19.6            3.89e+004    0          
     Persistence Time: 1.01e+004 hr




                    

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