ChemSpider 2D Image | 5-(Chloromethyl)-2-furonitrile | C6H4ClNO

5-(Chloromethyl)-2-furonitrile

  • Molecular FormulaC6H4ClNO
  • Average mass141.555 Da
  • Monoisotopic mass140.998138 Da
  • ChemSpider ID13552650

More details:

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

2-Furancarbonitrile, 5-(chloromethyl)- [ACD/Index Name]
5-(Chlormethyl)-2-furonitril [German] [ACD/IUPAC Name]
5-(Chloromethyl)-2-furonitrile [ACD/IUPAC Name]
5-(Chlorométhyl)-2-furonitrile [French] [ACD/IUPAC Name]
106240-48-6 [RN]
5-(chloromethyl)furan-2-carbonitrile
5-chloromethylfuran-2-carbonitrile
5-Chloromethyl-furan-2-carbonitrile
5cyano-2-chloromethyl furan
5-cyanofurfuryl chloride
More...

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

    Density: 1.3±0.0 g/cm3
    Boiling Point: 231.6±0.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±0.0 kJ/mol
    Flash Point: 93.8±0.0 °C
    Index of Refraction: 1.517
    Molar Refractivity: 33.3±0.0 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.97
    ACD/KOC (pH 5.5): 93.39
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.97
    ACD/KOC (pH 7.4): 93.39
    Polar Surface Area: 37 Å2
    Polarizability: 13.2±0.0 10-24cm3
    Surface Tension: 45.6±0.0 dyne/cm
    Molar Volume: 109.9±0.0 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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0643  (Modified Grain method)
    Subcooled liquid VP: 0.0771 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):  1550
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  733.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.727E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -3.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8758
   Biowin2 (Non-Linear Model)     :   0.9779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3245
   Biowin6 (MITI Non-Linear Model):   0.1358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6232
 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):  10.3 Pa (0.0771 mm Hg)
  Log Koa (Koawin est  ): 4.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-007 
       Octanol/air (Koa) model:  1.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-005 
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  1.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7301 E-12 cm3/molecule-sec
      Half-Life =     1.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.69E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.5
      Log Koc:  2.221 

 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 = 0.617 (BCF = 4.144)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       35.7  hours   (1.487 days)
    Half-Life from Model Lake :      489.2  hours   (20.38 days)

 Removal In Wastewater Treatment:
    Total removal:               3.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                1.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.19            33.2         1000       
   Water     36.7            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 640 hr

    Click to predict properties on the Chemicalize site


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