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ChemSpider 2D Image | 4-Amino-7-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide | C15H15N5O

4-Amino-7-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

  • Molecular FormulaC15H15N5O
  • Average mass281.313 Da
  • Monoisotopic mass281.127655 Da
  • ChemSpider ID432150

More details:






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

4-Amino-7-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-carboxamid [German] [ACD/IUPAC Name]
4-Amino-7-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide [ACD/IUPAC Name]
4-Amino-7-(2-phényléthyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-7-(2-phenylethyl)- [ACD/Index Name]

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

AIDS123356 [DBID]
AIDS-123356 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 616.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.9±31.5 °C
Index of Refraction: 1.719
Molar Refractivity: 78.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 3.92
ACD/KOC (pH 5.5): 84.81
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.32
ACD/KOC (pH 7.4): 114.99
Polar Surface Area: 100 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 63.2±7.0 dyne/cm
Molar Volume: 199.6±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-011  (Modified Grain method)
    Subcooled liquid VP: 8.36E-009 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):  696.8
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.458E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -17.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7728
   Biowin2 (Non-Linear Model)     :   0.8979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1046
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5552
 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):  1.11E-006 Pa (8.36E-009 mm Hg)
  Log Koa (Koawin est  ): 18.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69 
       Octanol/air (Koa) model:  1.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1427 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7297
      Log Koc:  3.863 

 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 = 0.521 (BCF = 3.318)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.176E+015  hours   (2.573E+014 days)
    Half-Life from Model Lake : 6.738E+016  hours   (2.807E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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-010       1.23         1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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