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ChemSpider 2D Image | 5H-Pyrrolo[2,3-d]pyrimidine | C6H5N3

5H-Pyrrolo[2,3-d]pyrimidine

  • Molecular FormulaC6H5N3
  • Average mass119.124 Da
  • Monoisotopic mass119.048347 Da
  • ChemSpider ID3366861

More details:

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

18549-65-0 [RN]
5H-Pyrrolo[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
5H-Pyrrolo[2,3-d]pyrimidine [ACD/Index Name] [ACD/IUPAC Name]
5H-Pyrrolo[2,3-d]pyrimidine [French] [ACD/Index Name] [ACD/IUPAC Name]
"5H-PYRROLO[2,3-D]PYRIMIDINE"
(3-(N-Isopropyl-N-(4-methoxybenzyl)sulfamoyl)phenyl)boronic acid
5H-Pyrrolo[2,3-d]pyrimidine (8CI)
7-Deazapurine
MFCD04039489

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 304.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 137.9±27.9 °C
    Index of Refraction: 1.729
    Molar Refractivity: 34.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.70
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.18
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.56
    Polar Surface Area: 38 Å2
    Polarizability: 13.6±0.5 10-24cm3
    Surface Tension: 56.5±7.0 dyne/cm
    Molar Volume: 86.0±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.101  (Modified Grain method)
    Subcooled liquid VP: 0.166 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):  1.291e+005
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.216e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -4.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7455
   Biowin2 (Non-Linear Model)     :   0.8692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8611  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3309
   Biowin6 (MITI Non-Linear Model):   0.2835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5629
 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):  22.1 Pa (0.166 mm Hg)
  Log Koa (Koawin est  ): 4.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-007 
       Octanol/air (Koa) model:  1.42E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-006 
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  1.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8894 E-12 cm3/molecule-sec
      Half-Life =     3.702 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108
      Log Koc:  2.033 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1992  hours   (82.99 days)
    Half-Life from Model Lake : 2.182E+004  hours   (909.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.26            88.8         1000       
   Water     43.1            360          1000       
   Soil      53.6            720          1000       
   Sediment  0.0794          3.24e+003    0          
     Persistence Time: 424 hr

    Click to predict properties on the Chemicalize site


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