ChemSpider 2D Image | cinnamoylhydroxamic acid | C9H9NO2

cinnamoylhydroxamic acid

  • Molecular FormulaC9H9NO2
  • Average mass163.173 Da
  • Monoisotopic mass163.063324 Da
  • ChemSpider ID4511569

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Hydroxy-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-Hydroxy-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-Hydroxy-3-phénylacrylamide [French] [ACD/IUPAC Name]
(2E)-N-hydroxy-3-phenylprop-2-enamide
29900-75-2 [RN]
2-Propenamide, N-hydroxy-3-phenyl-, (2E)- [ACD/Index Name]
cinnamoylhydroxamic acid
(2E)-3-phenylprop-2-enehydroxamic acid
(E)-3-phenylprop-2-enehydroxamic acid
(E)-N-Hydroxy-3-phenyl-acrylamide
More...

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

434STJ4H11 [DBID]
NSC 42128 [DBID]
NSC 44617 [DBID]
NSC42128 [DBID]
NSC44617 [DBID]
UNII:434STJ4H11 [DBID]
UNII-434STJ4H11 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.625
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.37
ACD/KOC (pH 5.5): 83.04
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.31
ACD/KOC (pH 7.4): 81.62
Polar Surface Area: 49 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 133.9±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  1.678e+004
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -10.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7980
   Biowin2 (Non-Linear Model)     :   0.9235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8606  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2802
   Biowin6 (MITI Non-Linear Model):   0.1784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4301
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 11.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.0569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.82 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0732 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  29.7332 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.741 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.317 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): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  812.7
      Log Koc:  2.910 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+009  hours   (5.891E+007 days)
    Half-Life from Model Lake : 1.542E+010  hours   (6.426E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.21e-005       6.96         1000       
   Water     36.6            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 595 hr

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