ChemSpider 2D Image | (E)-1-(5-Chloro-2-furyl)-N-hydroxymethanimine | C5H4ClNO2

(E)-1-(5-Chloro-2-furyl)-N-hydroxymethanimine

  • Molecular FormulaC5H4ClNO2
  • Average mass145.544 Da
  • Monoisotopic mass144.993057 Da
  • ChemSpider ID9161569

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(5-Chlor-2-furyl)-N-hydroxymethanimin [German] [ACD/IUPAC Name]
(E)-1-(5-Chloro-2-furyl)-N-hydroxymethanimine [ACD/IUPAC Name]
(E)-1-(5-Chloro-2-furyl)-N-hydroxyméthanimine [French] [ACD/IUPAC Name]
2-Furancarboxaldehyde, 5-chloro-, oxime [ACD/Index Name]
54376-27-1 [RN]
57784-59-5 [RN]
5-chloro-2-furaldehyde oxime
MFCD10606964
N-[(5-chlorofuran-2-yl)methylidene]hydroxylamine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 207.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 79.4±23.2 °C
Index of Refraction: 1.559
Molar Refractivity: 32.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.21
ACD/KOC (pH 5.5): 220.75
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.20
ACD/KOC (pH 7.4): 220.71
Polar Surface Area: 46 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 102.1±7.0 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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00417  (Modified Grain method)
    Subcooled liquid VP: 0.00454 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):  5260
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -4.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4958
   Biowin2 (Non-Linear Model)     :   0.2547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2920
   Biowin6 (MITI Non-Linear Model):   0.1990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2760
 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):  0.605 Pa (0.00454 mm Hg)
  Log Koa (Koawin est  ): 6.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E-006 
       Octanol/air (Koa) model:  5.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000179 
       Mackay model           :  0.000396 
       Octanol/air (Koa) model:  4.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2243 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.6
      Log Koc:  2.924 

 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 = 0.363 (BCF = 2.304)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2677  hours   (111.5 days)
    Half-Life from Model Lake :  2.93E+004  hours   (1221 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.451           7.09         1000       
   Water     42.8            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 684 hr

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