ChemSpider 2D Image | (2R)-1-[(5,6-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-propanol | C21H20N4O

(2R)-1-[(5,6-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-propanol

  • Molecular FormulaC21H20N4O
  • Average mass344.410 Da
  • Monoisotopic mass344.163696 Da
  • ChemSpider ID3571996

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-1-[(5,6-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-propanol [ACD/IUPAC Name]
(2R)-1-[(5,6-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-propanol [German] [ACD/IUPAC Name]
(2R)-1-[(5,6-Diphényl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-propanol [French] [ACD/IUPAC Name]
(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL
2-Propanol, 1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-, (2R)- [ACD/Index Name]
(2R)-1-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propan-2-ol
DF1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 314.2±30.1 °C
Index of Refraction: 1.702
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 82.49
ACD/KOC (pH 5.5): 495.83
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 454.49
ACD/KOC (pH 7.4): 2731.69
Polar Surface Area: 74 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 269.2±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-015  (Modified Grain method)
    Subcooled liquid VP: 1.73E-012 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):  5.493
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  431.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.155E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -17.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7647
   Biowin2 (Non-Linear Model)     :   0.7165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2195
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1418
 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):  2.31E-010 Pa (1.73E-012 mm Hg)
  Log Koa (Koawin est  ): 20.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+004 
       Octanol/air (Koa) model:  1.73E+008 
   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 = 226.1177 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   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    :  6.13E+004
      Log Koc:  4.787 

 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 = 1.432 (BCF = 27.06)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.706E+015  hours   (3.211E+014 days)
    Half-Life from Model Lake : 8.407E+016  hours   (3.503E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       8.69e-007       1.14         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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