ChemSpider 2D Image | ETHYL 4-CHLORO-5-METHYL-7-PHENYL-7H-PYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLATE | C16H14ClN3O2

ETHYL 4-CHLORO-5-METHYL-7-PHENYL-7H-PYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLATE

  • Molecular FormulaC16H14ClN3O2
  • Average mass315.754 Da
  • Monoisotopic mass315.077454 Da
  • ChemSpider ID2018054

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

245728-43-2 [RN]
4-Chloro-5-méthyl-7-phényl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-5-methyl-7-phenyl-, ethyl ester [ACD/Index Name]
ETHYL 4-CHLORO-5-METHYL-7-PHENYL-7H-PYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLATE [ACD/IUPAC Name]
Ethyl-4-chlor-5-methyl-7-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
[245728-43-2] [RN]
4-chloro-5-methyl-7-phenyl-6-pyrrolo[2,3-d]pyrimidinecarboxylic acid ethyl ester
Ethyl 4-chloro-3-methyl-1-phenyl-1H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
Ethyl 4-chloro-3-methyl-1-phenyl-1H-pyrrolo[2,3-d]pyrimidine-2-carboxylate, tech
ETHYL 4-CHLORO-5-METHYL-7-PHENYLPYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00153243 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 400.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.9±28.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 85.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 513.12
    ACD/KOC (pH 5.5): 3029.88
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 513.74
    ACD/KOC (pH 7.4): 3033.53
    Polar Surface Area: 57 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 236.2±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-008  (Modified Grain method)
    Subcooled liquid VP: 8.01E-007 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):  15.56
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.539E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -10.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7717
   Biowin2 (Non-Linear Model)     :   0.9510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2633
   Biowin6 (MITI Non-Linear Model):   0.0529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1741
 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):  0.000107 Pa (8.01E-007 mm Hg)
  Log Koa (Koawin est  ): 13.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.504 
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9325 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+004
      Log Koc:  4.011 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.829 (BCF = 67.42)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+009  hours   (5.63E+007 days)
    Half-Life from Model Lake : 1.474E+010  hours   (6.142E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       1.37e-005       6.59         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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