ChemSpider 2D Image | (1E)-1-(3,4-Dichlorophenyl)-N-hydroxyethanimine | C8H7Cl2NO

(1E)-1-(3,4-Dichlorophenyl)-N-hydroxyethanimine

  • Molecular FormulaC8H7Cl2NO
  • Average mass204.053 Da
  • Monoisotopic mass202.990463 Da
  • ChemSpider ID7856386

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(3,4-Dichlorophenyl)-N-hydroxyethanimine [ACD/IUPAC Name]
(1E)-1-(3,4-Dichlorophényl)-N-hydroxyéthanimine [French] [ACD/IUPAC Name]
(1E)-1-(3,4-Dichlorphenyl)-N-hydroxyethanimin [German] [ACD/IUPAC Name]
Ethanone, 1-(3,4-dichlorophenyl)-, oxime, (1E)- [ACD/Index Name]
(NE)-N-[1-(3,4-dichlorophenyl)ethylidene]hydroxylamine
1-(3,4-dichlorophenyl)-1-(hydroxyimino)ethane
1-(3,4-Dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
1-(3,4-DICHLOROPHENYL)ETHAN-1-ONE OXIME
1-(3,4-DICHLOROPHENYL)ETHAN-1-ONEOXIME
1-(3,4-Dichlorophenyl)ethanone oxime
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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: 317.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 146.0±25.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 49.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 134.79
    ACD/KOC (pH 5.5): 1164.17
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 134.76
    ACD/KOC (pH 7.4): 1163.89
    Polar Surface Area: 33 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 40.2±7.0 dyne/cm
    Molar Volume: 152.5±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-005  (Modified Grain method)
    Subcooled liquid VP: 7.48E-005 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):  28.42
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.014E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -4.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2856
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3343
 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):  0.00997 Pa (7.48E-005 mm Hg)
  Log Koa (Koawin est  ): 8.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000301 
       Octanol/air (Koa) model:  0.000118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.00938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0496 E-12 cm3/molecule-sec
      Half-Life =    10.191 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4228
      Log Koc:  3.626 

 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 = 2.155 (BCF = 142.9)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3218  hours   (134.1 days)
    Half-Life from Model Lake : 3.523E+004  hours   (1468 days)

 Removal In Wastewater Treatment:
    Total removal:              18.77  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.988           245          1000       
   Water     14.1            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  1.68            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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