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Search term: MF = 'C_{20}H_{26}N_{4}O_{3}'
ChemSpider 2D Image | 2-(4-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethanol | C20H26N4O3

2-(4-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethanol

  • Molecular FormulaC20H26N4O3
  • Average mass370.445 Da
  • Monoisotopic mass370.200500 Da
  • ChemSpider ID4153338

More details:

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

2-(4-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethanol [ACD/IUPAC Name]
2-(4-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethanol [German] [ACD/IUPAC Name]
2-(4-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-5,6-diméthyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)éthanol [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine-7-ethanol, 4-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-5,6-dimethyl- [ACD/Index Name]
2-[4-(homoveratrylamino)-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-7-yl]ethanol
2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]ethanol
2-{4-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-7-yl}-ethanol
879562-48-8 [RN]

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

ZINC06660743 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 612.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 323.9±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 103.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 3.09
    ACD/KOC (pH 5.5): 31.48
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 56.97
    ACD/KOC (pH 7.4): 581.23
    Polar Surface Area: 81 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 300.6±7.0 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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-013  (Modified Grain method)
    Subcooled liquid VP: 3.15E-011 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):  9.431
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  671.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -17.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9240
   Biowin2 (Non-Linear Model)     :   0.9603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0647  (months      )
   Biowin4 (Primary Survey Model) :   3.2830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2131
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2812
 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):  4.2E-009 Pa (3.15E-011 mm Hg)
  Log Koa (Koawin est  ): 20.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  714 
       Octanol/air (Koa) model:  4.82E+007 
   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 = 265.2948 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.029 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    :  4946
      Log Koc:  3.694 

 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 = 1.078 (BCF = 11.98)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.403E+015  hours   (2.668E+014 days)
    Half-Life from Model Lake : 6.985E+016  hours   (2.91E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       3.65e-008       0.968        1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.362           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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