ChemSpider 2D Image | 4-Chlorofuro[3,4-c]pyridin-3(1H)-one | C7H4ClNO2

4-Chlorofuro[3,4-c]pyridin-3(1H)-one

  • Molecular FormulaC7H4ClNO2
  • Average mass169.565 Da
  • Monoisotopic mass168.993057 Da
  • ChemSpider ID13076757

More details:

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

285991-64-2 [RN]
4-Chlorfuro[3,4-c]pyridin-3(1H)-on [German] [ACD/IUPAC Name]
4-Chloro-1H,3H-furo[3,4-c]pyridin-3-one
4-Chlorofuro[3,4-c]pyridin-3(1H)-one [ACD/IUPAC Name]
4-Chlorofuro[3,4-c]pyridin-3(1H)-one [French] [ACD/IUPAC Name]
Furo[3,4-c]pyridin-3(1H)-one, 4-chloro- [ACD/Index Name]
4-Chloro-1H-furo[3,4-c]pyridin-3-one
4-chloro-Furo[3,4-c]pyridin-3(1H)-one
MFCD15144009 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 388.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.6±27.9 °C
Index of Refraction: 1.609
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.54
ACD/KOC (pH 5.5): 67.82
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.54
ACD/KOC (pH 7.4): 67.82
Polar Surface Area: 39 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 111.2±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00046  (Modified Grain method)
    Subcooled liquid VP: 0.00162 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):  4.42e+004
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.322E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -4.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5040
   Biowin2 (Non-Linear Model)     :   0.7363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4848
   Biowin6 (MITI Non-Linear Model):   0.3807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0485
 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):  0.216 Pa (0.00162 mm Hg)
  Log Koa (Koawin est  ): 4.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-005 
       Octanol/air (Koa) model:  1.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000501 
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  9.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1655 E-12 cm3/molecule-sec
      Half-Life =     9.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   110.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.7
      Log Koc:  2.126 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      981.3  hours   (40.89 days)
    Half-Life from Model Lake : 1.081E+004  hours   (450.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.42            220          1000       
   Water     50.6            900          1000       
   Soil      45.9            1.8e+003     1000       
   Sediment  0.0985          8.1e+003     0          
     Persistence Time: 657 hr

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