ChemSpider 2D Image | 3-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-nonanol | C15H24N4O

3-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-nonanol

  • Molecular FormulaC15H24N4O
  • Average mass276.377 Da
  • Monoisotopic mass276.195007 Da
  • ChemSpider ID15718693

More details:

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

3-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-nonanol [German] [ACD/IUPAC Name]
3-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-nonanol [ACD/IUPAC Name]
3-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-nonanol [French] [ACD/IUPAC Name]
7H-Pyrrolo(2,3-d)-pyrimidine-7-ethanol, 4-amino-β-hexyl-α-methyl-, (R*,S*)-
3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)nonan-2-ol
3-(4-Amino-pyrrolo[2,3-d]pyrimidin-7-yl)-nonan-2-ol
7H-pyrrolo[2,3-d]pyrimidine-7-ethanol, 4-amino-β-hexyl-α-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 236.5±25.9 °C
Index of Refraction: 1.605
Molar Refractivity: 79.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 34.25
ACD/KOC (pH 5.5): 298.47
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.13
ACD/KOC (pH 7.4): 1099.09
Polar Surface Area: 77 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 229.6±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-010  (Modified Grain method)
    Subcooled liquid VP: 2.14E-008 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):  49.98
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24440 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.733E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -13.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6494
   Biowin2 (Non-Linear Model)     :   0.5346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9118  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0646
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2739
 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):  2.85E-006 Pa (2.14E-008 mm Hg)
  Log Koa (Koawin est  ): 16.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  4.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.5623 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1856
      Log Koc:  3.269 

 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 = 0.928 (BCF = 8.475)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.604E+011  hours   (3.168E+010 days)
    Half-Life from Model Lake : 8.296E+012  hours   (3.456E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       1.17e-006       1.17         1000       
   Water     17              360          1000       
   Soil      82.8            720          1000       
   Sediment  0.263           3.24e+003    0          
     Persistence Time: 773 hr

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