ChemSpider 2D Image | methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate | C16H16N4O3

methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate

  • Molecular FormulaC16H16N4O3
  • Average mass312.323 Da
  • Monoisotopic mass312.122253 Da
  • ChemSpider ID9198551

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

155405-80-4 [RN]
4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d] pyrimidin-5yl)ethyl] benzoic acid methyl ester
4-[2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)éthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
4-[2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)éthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, methyl ester [ACD/Index Name]
benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, methyl ester [ACD/Index Name]
Methyl 4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo-[2,3-d]pyrimidin-5-yl)ethyl)benzoate
methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
Methyl 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate [ACD/IUPAC Name]
Methyl 4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.692
    Molar Refractivity: 82.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 7.98
    ACD/KOC (pH 5.5): 135.31
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.47
    ACD/KOC (pH 7.4): 211.43
    Polar Surface Area: 110 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 58.7±7.0 dyne/cm
    Molar Volume: 215.7±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-013  (Modified Grain method)
    Subcooled liquid VP: 1.69E-010 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):  419.1
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.452E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -17.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6486
   Biowin2 (Non-Linear Model)     :   0.8699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1009
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0702
 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):  2.25E-008 Pa (1.69E-010 mm Hg)
  Log Koa (Koawin est  ): 19.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  133 
       Octanol/air (Koa) model:  5.31E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.5152 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.515E+004
      Log Koc:  4.180 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.238E-002  L/mol-sec
  Kb Half-Life at pH 8:     358.494  days   
  Kb Half-Life at pH 7:       9.815  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.557 (BCF = 3.609)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.147E+016  hours   (8.945E+014 days)
    Half-Life from Model Lake : 2.342E+017  hours   (9.758E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       4.78e-009       1.15         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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