ChemSpider 2D Image | 3-Bromo-4-chlorofuro[3,2-c]pyridine | C7H3BrClNO

3-Bromo-4-chlorofuro[3,2-c]pyridine

  • Molecular FormulaC7H3BrClNO
  • Average mass232.462 Da
  • Monoisotopic mass230.908646 Da
  • ChemSpider ID8856465

More details:

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

220939-72-0 [RN]
3-Brom-4-chlorfuro[3,2-c]pyridin [German] [ACD/IUPAC Name]
3-Bromo-4-chlorofuro[3,2-c]pyridine [ACD/IUPAC Name]
3-Bromo-4-chlorofuro[3,2-c]pyridine [French] [ACD/IUPAC Name]
Furo[3,2-c]pyridine, 3-bromo-4-chloro- [ACD/Index Name]
[220939-72-0] [RN]
15723-90-7 [RN]
1H-pyrrolo[3,2-c]pyridin-4(5H)-one
3-bromo-4-chloro-furo[3,2-c]pyridine
AGN-PC-0N8QLI
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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: 1.8±0.1 g/cm3
    Boiling Point: 305.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 138.6±26.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 47.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 82.48
    ACD/KOC (pH 5.5): 819.11
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 82.48
    ACD/KOC (pH 7.4): 819.11
    Polar Surface Area: 26 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 127.7±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00142  (Modified Grain method)
    Subcooled liquid VP: 0.00488 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):  73.8
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1388.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.885E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -3.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3441
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1935  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2182
   Biowin6 (MITI Non-Linear Model):   0.0730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  0.651 Pa (0.00488 mm Hg)
  Log Koa (Koawin est  ): 6.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E-006 
       Octanol/air (Koa) model:  5.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000167 
       Mackay model           :  0.000369 
       Octanol/air (Koa) model:  4.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1804 E-12 cm3/molecule-sec
      Half-Life =     1.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2723
      Log Koc:  3.435 

 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 = 1.646 (BCF = 44.26)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       71.3  hours   (2.971 days)
    Half-Life from Model Lake :      905.6  hours   (37.73 days)

 Removal In Wastewater Treatment:
    Total removal:               6.79  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.99  percent
    Total to Air:                0.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            35.8         1000       
   Water     18.6            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.474           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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