ChemSpider 2D Image | (2E)-3-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-N-hydroxy-N-methylacrylamide | C16H18N2O2

(2E)-3-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-N-hydroxy-N-methylacrylamide

  • Molecular FormulaC16H18N2O2
  • Average mass270.326 Da
  • Monoisotopic mass270.136841 Da
  • ChemSpider ID4943737

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-N-hydroxy-N-methylacrylamid [German] [ACD/IUPAC Name]
(2E)-3-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-N-hydroxy-N-methylacrylamide [ACD/IUPAC Name]
(2E)-3-[4-(2,5-Diméthyl-1H-pyrrol-1-yl)phényl]-N-hydroxy-N-méthylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-N-hydroxy-N-methyl-, (2E)- [ACD/Index Name]
131817-86-2 [RN]
N-Methyl-3-(4-(2,5-dimethylpyrrol-1-yl)phenyl)propenehydroxamic acid

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

CGS 22745 [DBID]
CGS-22745 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 453.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 227.8±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 80.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.79
ACD/KOC (pH 5.5): 806.76
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 72.89
ACD/KOC (pH 7.4): 727.83
Polar Surface Area: 45 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 246.7±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 6.39E-009 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):  98.62
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  254.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.699E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -15.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7282
   Biowin2 (Non-Linear Model)     :   0.5803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4521  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0529
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7067
 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):  8.52E-007 Pa (6.39E-009 mm Hg)
  Log Koa (Koawin est  ): 18.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52 
       Octanol/air (Koa) model:  3.1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.5696 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 238.2296 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.539 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.394E+004
      Log Koc:  4.732 

 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 = 1.343 (BCF = 22.03)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+014  hours   (4.632E+012 days)
    Half-Life from Model Lake : 1.213E+015  hours   (5.053E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       1.18e-008       1.05         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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