ChemSpider 2D Image | (2E)-3-(4-Chlorophenyl)-N-hydroxyacrylamide | C9H8ClNO2

(2E)-3-(4-Chlorophenyl)-N-hydroxyacrylamide

  • Molecular FormulaC9H8ClNO2
  • Average mass197.618 Da
  • Monoisotopic mass197.024353 Da
  • ChemSpider ID9868814

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Chlorophenyl)-N-hydroxyacrylamide [ACD/IUPAC Name]
(2E)-3-(4-Chlorophényl)-N-hydroxyacrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Chlorphenyl)-N-hydroxyacrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(4-chlorophenyl)-N-hydroxy-, (2E)- [ACD/Index Name]
(2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide
(E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide
29900-76-3 [RN]
4-chlorocinnamic hydroxamate, 1
GB5

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.55
ACD/KOC (pH 5.5): 174.95
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.09
ACD/KOC (pH 7.4): 166.57
Polar Surface Area: 49 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 145.8±3.0 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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-008  (Modified Grain method)
    Subcooled liquid VP: 3.22E-007 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):  3213
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -10.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4710
   Biowin2 (Non-Linear Model)     :   0.1403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1756
   Biowin6 (MITI Non-Linear Model):   0.0541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0950
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  0.335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5296 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  29.1896 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.838 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.397 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1316
      Log Koc:  3.119 

 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 = 0.333 (BCF = 2.155)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.1E+009  hours   (8.748E+007 days)
    Half-Life from Model Lake : 2.291E+010  hours   (9.544E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87e-005       7.07         1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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