ChemSpider 2D Image | dichloroformaldehyde oxime | CHCl2NO

dichloroformaldehyde oxime

  • Molecular FormulaCHCl2NO
  • Average mass113.931 Da
  • Monoisotopic mass112.943520 Da
  • ChemSpider ID59024

More details:






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

Carbonimidic dichloride, hydroxy-
Carbonimidic dichloride, N-hydroxy- [ACD/Index Name]
dichloroformaldehyde oxime
Dichlorure hydroxycarbonimidique [French] [ACD/IUPAC Name]
Hydroxycarbonimidic dichloride [ACD/IUPAC Name]
Hydroxykohlenstoffimiddichlorid [German] [ACD/IUPAC Name]
1,1-dichloroformaldoxime
1794-86-1 [RN]
Cx
Dichloroformossina
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 185.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.0±6.0 kJ/mol
Flash Point: 65.7±22.6 °C
Index of Refraction: 1.504
Molar Refractivity: 20.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.39
ACD/KOC (pH 5.5): 145.43
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 4.95
ACD/KOC (pH 7.4): 97.36
Polar Surface Area: 33 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 68.4±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.905  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.521e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.381E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -4.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4705
   Biowin2 (Non-Linear Model)     :   0.0899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3754
   Biowin6 (MITI Non-Linear Model):   0.1149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8068
 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):  108 Pa (0.809 mm Hg)
  Log Koa (Koawin est  ): 5.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-008 
       Octanol/air (Koa) model:  5.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-006 
       Mackay model           :  2.22E-006 
       Octanol/air (Koa) model:  4.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1139  hours   (47.47 days)
    Half-Life from Model Lake : 1.252E+004  hours   (521.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.42            1e+005       1000       
   Water     47.2            900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  0.0954          8.1e+003     0          
     Persistence Time: 731 hr




                    

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