Found 125 results

Search term: MF = 'C_{4}H_{6}ClNO_{2}'
ChemSpider 2D Image | 1-{[(E)-(2-Chloroethylidene)amino]oxy}ethanone | C4H6ClNO2

1-{[(E)-(2-Chloroethylidene)amino]oxy}ethanone

  • Molecular FormulaC4H6ClNO2
  • Average mass135.549 Da
  • Monoisotopic mass135.008713 Da
  • ChemSpider ID7851163

  • Double-bond stereo - Double-bond stereo

More details:

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

1-({[(1E)-2-Chloroethylidene]amino}oxy)ethanone
1-{[(E)-(2-Chlorethyliden)amino]oxy}ethanon [German] [ACD/IUPAC Name]
1-{[(E)-(2-Chloroethylidene)amino]oxy}ethanone [ACD/IUPAC Name]
1-{[(E)-(2-Chloroéthylidène)amino]oxy}éthanone [French] [ACD/IUPAC Name]
251-676-0 [EINECS]
Acetaldehyde, 2-chloro-, O-acetyloxime, (1E)- [ACD/Index Name]
(E)-(2-CHLOROETHYLIDENE)AMINO ACETATE
33779-80-5 [RN]
chloroacetaldehyde O-acetyloxime
CHLOROACETALDEHYDE-O-ACETYLOXIME

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

Density: 1.2±0.1 g/cm3
Boiling Point: 169.9±42.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 56.6±27.9 °C
Index of Refraction: 1.453
Molar Refractivity: 30.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 79.19
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.15
ACD/KOC (pH 7.4): 79.19
Polar Surface Area: 39 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 34.3±7.0 dyne/cm
Molar Volume: 113.5±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.06e+004
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.305E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -2.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5716
   Biowin2 (Non-Linear Model)     :   0.3167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3091
   Biowin6 (MITI Non-Linear Model):   0.1574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6020
 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):  167 Pa (1.25 mm Hg)
  Log Koa (Koawin est  ): 3.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-008 
       Octanol/air (Koa) model:  5.22E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-007 
       Mackay model           :  1.44E-006 
       Octanol/air (Koa) model:  4.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1771 E-12 cm3/molecule-sec
      Half-Life =     9.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.8
      Log Koc:  1.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.580E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.192  days   
  Kb Half-Life at pH 7:     121.922  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.126 (BCF = 1.337)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.000135 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.237  hours
    Half-Life from Model Lake :      165.7  hours   (6.903 days)

 Removal In Wastewater Treatment:
    Total removal:               8.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                6.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.2            218          1000       
   Water     46.3            900          1000       
   Soil      39.4            1.8e+003     1000       
   Sediment  0.0993          8.1e+003     0          
     Persistence Time: 351 hr

Click to predict properties on the Chemicalize site


Advertisement