ChemSpider 2D Image | N-Hexyl-1H-pyrrolo[2,3-d]pyrimidin-4-amine | C12H18N4

N-Hexyl-1H-pyrrolo[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC12H18N4
  • Average mass218.298 Da
  • Monoisotopic mass218.153152 Da
  • ChemSpider ID15523196

More details:

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

57357-98-9 [RN]
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-hexyl- [ACD/Index Name]
N-Hexyl-1H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Hexyl-1H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Hexyl-1H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
N-Hexyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
[57357-98-9] [RN]
[57361-74-7] [RN]
[57362-77-3] [RN]
57361-74-7 [RN]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 407.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.4±23.2 °C
    Index of Refraction: 1.627
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 12.14
    ACD/KOC (pH 5.5): 92.51
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 172.41
    ACD/KOC (pH 7.4): 1313.53
    Polar Surface Area: 54 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 190.3±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-006  (Modified Grain method)
    Subcooled liquid VP: 4.06E-005 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):  79.59
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4801.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.780E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -10.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5183
   Biowin2 (Non-Linear Model)     :   0.4614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8801  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1771
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0046
 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):  0.00541 Pa (4.06E-005 mm Hg)
  Log Koa (Koawin est  ): 13.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  4.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.2393 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5531
      Log Koc:  3.743 

 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 = 1.685 (BCF = 48.39)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.617E+008  hours   (2.341E+007 days)
    Half-Life from Model Lake : 6.128E+009  hours   (2.553E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       2.77e-005       1.19         1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.337           3.24e+003    0          
     Persistence Time: 777 hr

    Click to predict properties on the Chemicalize site


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