ChemSpider 2D Image | 4-Chloro-1,1-dimethylfuro[3,4-c]pyridin-3(1H)-one | C9H8ClNO2

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

  • Molecular FormulaC9H8ClNO2
  • Average mass197.618 Da
  • Monoisotopic mass197.024353 Da
  • ChemSpider ID10259921

More details:

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

285991-71-1 [RN]
4-Chlor-1,1-dimethylfuro[3,4-c]pyridin-3(1H)-on [German] [ACD/IUPAC Name]
4-Chloro-1,1-dimethylfuro[3,4-c]pyridin-3(1H)-one [ACD/IUPAC Name]
4-Chloro-1,1-diméthylfuro[3,4-c]pyridin-3(1H)-one [French] [ACD/IUPAC Name]
Furo[3,4-c]pyridin-3(1H)-one, 4-chloro-1,1-dimethyl- [ACD/Index Name]
1-(2-Nitrophenyl)cyclopentanecarbonitrile [ACD/IUPAC Name]
4-chloro-1,1-dimethyl-1H,3H-furo[3,4-c]pyridin-3-one
4-Chloro-1,1-dimethyl-1H-furo[3,4-c]pyridin-3-one
4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one
AC1Q2CTU
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 377.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 181.8±27.9 °C
    Index of Refraction: 1.553
    Molar Refractivity: 47.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.53
    ACD/KOC (pH 5.5): 161.50
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.53
    ACD/KOC (pH 7.4): 161.50
    Polar Surface Area: 39 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 149.7±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00014  (Modified Grain method)
    Subcooled liquid VP: 0.000673 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):  5805
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4244.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.271E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -4.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3067
   Biowin2 (Non-Linear Model)     :   0.2507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5255
   Biowin6 (MITI Non-Linear Model):   0.3243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5625
 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):  0.0897 Pa (0.000673 mm Hg)
  Log Koa (Koawin est  ): 5.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-005 
       Octanol/air (Koa) model:  4.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  3.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8573 E-12 cm3/molecule-sec
      Half-Life =    12.476 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328.4
      Log Koc:  2.516 

 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 = 0.102 (BCF = 1.264)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      602.2  hours   (25.09 days)
    Half-Life from Model Lake :       6687  hours   (278.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.82            300          1000       
   Water     46.2            900          1000       
   Soil      49.8            1.8e+003     1000       
   Sediment  0.0985          8.1e+003     0          
     Persistence Time: 675 hr

    Click to predict properties on the Chemicalize site


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