ChemSpider 2D Image | 5-((Benzyloxy)methyl)-7-bromo-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine | C15H14BrN3O2

5-((Benzyloxy)methyl)-7-bromo-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine

  • Molecular FormulaC15H14BrN3O2
  • Average mass348.195 Da
  • Monoisotopic mass347.026947 Da
  • ChemSpider ID9443060

More details:

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

299916-62-4 [RN]
5-((Benzyloxy)methyl)-7-bromo-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine
5-[(Benzyloxy)methyl]-7-brom-4-methoxy-5H-pyrrolo[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
5-[(Benzyloxy)methyl]-7-bromo-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine [ACD/IUPAC Name]
5-[(Benzyloxy)méthyl]-7-bromo-4-méthoxy-5H-pyrrolo[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
5H-Pyrrolo[3,2-d]pyrimidine, 7-bromo-4-methoxy-5-[(phenylmethoxy)methyl]- [ACD/Index Name]
1-(2-Naphthyl)cyclopentanecarboxylic acid [ACD/IUPAC Name]
5-(benzyloxymethyl)-7-bromo-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine
5-[(BENZYLOXY)METHYL]-7-BROMO-4-METHOXYPYRROLO[3,2-D]PYRIMIDINE
5H-PYRROLO[3,2-D]PYRIMIDINE,7-BROMO-4-METHOXY-5-(PHENYLMETHOXY)METHYL-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 476.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 242.1±28.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 84.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 181.73
    ACD/KOC (pH 5.5): 1431.38
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 186.36
    ACD/KOC (pH 7.4): 1467.85
    Polar Surface Area: 49 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 233.5±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  6.955
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  505.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.042E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -10.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3841
   Biowin2 (Non-Linear Model)     :   0.0476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2489  (months      )
   Biowin4 (Primary Survey Model) :   3.2641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0914
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2461
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  8.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.0695 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1673
      Log Koc:  3.223 

 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 = 1.969 (BCF = 93.2)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.252E+008  hours   (2.189E+007 days)
    Half-Life from Model Lake :  5.73E+009  hours   (2.387E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       1.84e-005       1.18         1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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