ChemSpider 2D Image | 4-Chloro-5-iodo-7-isopropyl-7H-pyrrolo[2,3-d]pyrimidine | C9H9ClIN3

4-Chloro-5-iodo-7-isopropyl-7H-pyrrolo[2,3-d]pyrimidine

  • Molecular FormulaC9H9ClIN3
  • Average mass321.545 Da
  • Monoisotopic mass320.952972 Da
  • ChemSpider ID13781615

More details:

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

213744-81-1 [RN]
4-Chlor-5-iod-7-isopropyl-7H-pyrrolo[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-Chloro-5-iodo-7-isopropyl-7H-pyrrolo[2,3-d]pyrimidine [ACD/IUPAC Name]
4-Chloro-5-iodo-7-isopropyl-7H-pyrrolo[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-5-iodo-7-(1-methylethyl)- [ACD/Index Name]
4-chloro-5-iodo-7-(methylethyl)pyrrolo[2,3-d]pyrimidine
4-chloro-5-iodo-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
4-CHLORO-5-IODO-7-ISOPROPYL-7H-PYRROLO-[2,3-D]-PYRIMIDINE
4-chloro-5-iodo-7-isopropyl-7h-pyrrolo[2,3-d]pyrimidine(wx636135)
4-chloro-5-iodo-7-isopropylpyrrolo[2,3-d]pyrimidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point: 382.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 185.3±26.5 °C
    Index of Refraction: 1.725
    Molar Refractivity: 65.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 161.91
    ACD/KOC (pH 5.5): 1327.05
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 162.07
    ACD/KOC (pH 7.4): 1328.35
    Polar Surface Area: 31 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 165.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  14.79
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.640E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -5.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3466
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2370  (months      )
   Biowin4 (Primary Survey Model) :   3.0914  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6557
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0820
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 8.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  5.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.00456 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8455 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1488
      Log Koc:  3.173 

 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 = 1.818 (BCF = 65.72)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5386  hours   (224.4 days)
    Half-Life from Model Lake :  5.89E+004  hours   (2454 days)

 Removal In Wastewater Treatment:
    Total removal:               8.77  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.168           7.37         1000       
   Water     14.2            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.687           1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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