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Search term: MF = 'C_{6}H_{4}ClN_{3}O'
ChemSpider 2D Image | 2-Chloro-1,5-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one | C6H4ClN3O

2-Chloro-1,5-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one

  • Molecular FormulaC6H4ClN3O
  • Average mass169.568 Da
  • Monoisotopic mass169.004288 Da
  • ChemSpider ID2043983

More details:

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

2-Chlor-1,5-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-on [German] [ACD/IUPAC Name]
2-Chloro-1,5-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one [ACD/IUPAC Name]
2-Chloro-1,5-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one [French] [ACD/IUPAC Name]
335654-08-5 [RN]
6H-Pyrrolo[2,3-d]pyrimidin-6-one, 2-chloro-5,7-dihydro- [ACD/Index Name]
[335654-08-5] [RN]
2-Chloro-5, 7-Dihydro-6H-pyrrolo(2,3-d)pyrimidin-6-one
2-chloro-5,7-dihydro-6h-pyrrolo(2,3-d)pyrimidin-6-one
2-chloro-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
2-CHLORO-5,7-DIHYDRO-PYRROLO[2,3-D]PYRIMIDIN-6-ONE
More...

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

CCRIS 4693 [DBID]
ZINC04198796 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 479.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 243.8±27.3 °C
    Index of Refraction: 1.618
    Molar Refractivity: 38.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.79
    ACD/KOC (pH 5.5): 72.51
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 2.78
    ACD/KOC (pH 7.4): 72.41
    Polar Surface Area: 55 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 67.8±3.0 dyne/cm
    Molar Volume: 109.5±3.0 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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000141 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):  2.678e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.312e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.715E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -10.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7492
   Biowin2 (Non-Linear Model)     :   0.8646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2930
   Biowin6 (MITI Non-Linear Model):   0.1535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3513
 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):  0.0188 Pa (0.000141 mm Hg)
  Log Koa (Koawin est  ): 10.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00016 
       Octanol/air (Koa) model:  0.0178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00573 
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5356 E-12 cm3/molecule-sec
      Half-Life =    19.970 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.397E+008  hours   (3.499E+007 days)
    Half-Life from Model Lake :  9.16E+009  hours   (3.817E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.25e-005       479          1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 996 hr

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