ChemSpider 2D Image | N-hydroxy-N-methyl-3-(2-(methylthio)phenyl)-2-propenamide | C11H13NO2S

N-hydroxy-N-methyl-3-(2-(methylthio)phenyl)-2-propenamide

  • Molecular FormulaC11H13NO2S
  • Average mass223.291 Da
  • Monoisotopic mass223.066696 Da
  • ChemSpider ID4943756
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-Hydroxy-N-methyl-3-[2-(methylsulfanyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-Hydroxy-N-methyl-3-[2-(methylsulfanyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-N-Hydroxy-N-méthyl-3-[2-(méthylsulfanyl)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-hydroxy-N-methyl-3-(2-(methylthio)phenyl)-
2-Propenamide, N-hydroxy-N-methyl-3-[2-(methylthio)phenyl]-, (2E)- [ACD/Index Name]
N-hydroxy-N-methyl-3-(2-(methylthio)phenyl)-2-propenamide
132734-43-1 [RN]
2-Propenamide,N-hydroxy-N-methyl-3-[2-(methylthio)phenyl]-

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

LY 233569 [DBID]
LY-233569 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 378.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 182.8±30.7 °C
Index of Refraction: 1.620
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.20
ACD/KOC (pH 5.5): 232.47
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 12.92
ACD/KOC (pH 7.4): 211.43
Polar Surface Area: 66 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 180.4±5.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-008  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  1698
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2792.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.001E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -11.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6412
   Biowin2 (Non-Linear Model)     :   0.4596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0939
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1482
 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):  5.16E-005 Pa (3.87E-007 mm Hg)
  Log Koa (Koawin est  ): 13.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0581 
       Octanol/air (Koa) model:  5.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1768 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.8368 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.664 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.525 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): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3078
      Log Koc:  3.488 

 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 = 0.462 (BCF = 2.9)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.581E+010  hours   (1.075E+009 days)
    Half-Life from Model Lake : 2.815E+011  hours   (1.173E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.33e-006       4.43         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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